Atlas

1230 molecules with a computed cheap level are shown as cards below; 13,018 more are listed and not yet computed — all of them are searchable here.

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Computed molecules

benzene

C6H6

Validated

screened (large B3LYP → ωB97X shift) → finite-difference Hessian was noisy → release uses the analytic Hessian
pyridine

C5H5N

Anchored

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
benzene+F

C6H5F

Anchored

analytic check agrees
benzonitrile

C7H5N

Anchored

analytic check agrees
azulene

C10H8

Anchored

analytic check agrees
isoquinoline

C9H7N

Anchored

analytic check agrees
naphthalene

C10H8

Anchored

analytic check agrees
quinoline

C9H7N

Anchored

analytic check agrees
quinoxaline

C8H6N2

Anchored

analytic check agrees
acenaphthylene

C12H8

Anchored

analytic check agrees
anthracene

C14H10

Anchored

analytic check agrees
benzene+

C6H6

Cheap level done
furan+CH3

C5H6O

Cheap level done
furan+Cl

C4H3ClO

Cheap level done

analytic check agrees
furan+OH

C4H4O2

Cheap level done
furan+SH

C4H4OS

Cheap level done

imaginary mode, second route pending · finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
imidazole+CH3

C4H6N2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
imidazole+CH3

C4H6N2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
oxazole+CH3

C4H5NO

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
oxazole+Cl

C3H2ClNO

Cheap level done
oxazole+F

C3H2FNO

Cheap level done
oxazole+OH

C3H3NO2

Cheap level done
pyridine+

C5H5N

Cheap level done
pyrrole+OH

C4H5NO

Cheap level done

analytic check agrees
pyrrole+OH

C4H5NO

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
thiazole+Cl

C3H2ClNS

Cheap level done

analytic check agrees
thiazole+NH2

C3H4N2S

Cheap level done
thiazole+OH

C3H3NOS

Cheap level done

analytic check agrees
thiazole+OH

C3H3NOS

Cheap level done

analytic check agrees
thiophene+OH

C4H4OS

Cheap level done

imaginary mode, second route pending · analytic check agrees
benzene+Cl

C6H5Cl

Cheap level done
benzene+F+

C6H5F

Cheap level done
benzene+OH

C6H6O

Cheap level done
furan+vinyl

C6H6O

Cheap level done

imaginary mode, second route pending · analytic check agrees
imidazole+CHO

C4H4N2O

Cheap level done

analytic check agrees
imidazole+CHO

C4H4N2O

Cheap level done

analytic check agrees
imidazole+CHO

C4H4N2O

Cheap level done

analytic check agrees
imidazole+CN

C4H3N3

Cheap level done

analytic check agrees
oxazole+CHO

C4H3NO2

Cheap level done

analytic check agrees
oxazole+CN

C4H2N2O

Cheap level done

analytic check agrees
pyridine+OH

C5H5NO

Cheap level done

analytic check agrees
pyridine+OH+

C5H5NO

Cheap level done

analytic check agrees
pyridine+SH

C5H5NS

Cheap level done

analytic check agrees
pyridine+SH+

C5H5NS

Cheap level done

analytic check agrees
pyrrole+CHO

C5H5NO

Cheap level done

analytic check agrees
pyrrole+CN

C5H4N2

Cheap level done

analytic check agrees
pyrrole+vinyl

C6H7N

Cheap level done

analytic check agrees
thiazole+CHO

C4H3NOS

Cheap level done

analytic check agrees
thiazole+ethynyl

C5H3NS

Cheap level done

analytic check agrees
thiazole+OCH3

C4H5NOS

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
thiophene+CN

C5H3NS

Cheap level done
benzene+CH3+Cl

C7H7Cl

Cheap level done

imaginary mode, second route pending · finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
benzene+CH3+Cl

C7H7Cl

Cheap level done

analytic check agrees
benzene+CH3+Cl+

C7H7Cl

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
benzene+CH3+NH2

C7H9N

Cheap level done

imaginary mode, second route pending
benzene+CH3+NH2

C7H9N

Cheap level done

imaginary mode, second route pending
benzene+CH3+NH2

C7H9N

Cheap level done
benzene+CH3+NH2

C7H9N

Cheap level done
benzene+CH3+OH

C7H8O

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
benzene+CH3+OH+

C7H8O

Cheap level done

imaginary mode, second route pending
benzene+CH3+SH

C7H8S

Cheap level done
benzene+CN

C7H5N

Cheap level done
benzene+F+F

C6H4F2

Cheap level done

analytic check agrees
benzene+F+SH

C6H5FS

Cheap level done
benzene+NH2+Cl

C6H6ClN

Cheap level done

analytic check agrees
benzene+NH2+NH2

C6H8N2

Cheap level done

imaginary mode, second route pending · finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
benzene+OH+Cl

C6H5ClO

Cheap level done
benzene+OH+NH2

C6H7NO

Cheap level done

analytic check agrees
oxazole+CONH2

C4H4N2O2

Cheap level done

analytic check agrees
oxazole+NO2

C3H2N2O3

Cheap level done
phenylacetylene

C8H6

Cheap level done

analytic check agrees
pyridine+CH3+Cl

C6H6ClN

Cheap level done

imaginary mode, second route pending · finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+CH3+F

C6H6FN

Cheap level done

imaginary mode, second route pending · finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+CH3+F

C6H6FN

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+CH3+F+

C6H6FN

Cheap level done

analytic check agrees
pyridine+CH3+NH2

C6H8N2

Cheap level done

imaginary mode, second route pending · finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+CH3+OH

C6H7NO

Cheap level done

imaginary mode, second route pending · finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+Cl+Cl

C5H3Cl2N

Cheap level done

analytic check agrees
pyridine+Cl+Cl

C5H3Cl2N

Cheap level done

analytic check agrees
pyridine+Cl+Cl

C5H3Cl2N

Cheap level done

analytic check agrees
pyridine+F+Cl

C5H3ClFN

Cheap level done

analytic check agrees
pyridine+F+F

C5H3F2N

Cheap level done

analytic check agrees
pyridine+F+F

C5H3F2N

Cheap level done

analytic check agrees
pyridine+F+SH

C5H4FNS

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+NH2+Cl

C5H5ClN2

Cheap level done

analytic check agrees
pyridine+NH2+Cl

C5H5ClN2

Cheap level done

analytic check agrees
pyridine+NH2+F

C5H5FN2

Cheap level done

analytic check agrees
pyridine+NH2+F

C5H5FN2

Cheap level done

analytic check agrees
pyridine+NH2+F

C5H5FN2

Cheap level done

analytic check agrees
pyridine+NH2+NH2

C5H7N3

Cheap level done

analytic check agrees
pyridine+NH2+SH

C5H6N2S

Cheap level done

analytic check agrees
pyridine+OH+Cl

C5H4ClNO

Cheap level done

analytic check agrees
pyridine+OH+Cl

C5H4ClNO

Cheap level done

analytic check agrees
pyridine+OH+Cl

C5H4ClNO

Cheap level done

analytic check agrees
pyridine+OH+F

C5H4FNO

Cheap level done

analytic check agrees
pyridine+OH+F

C5H4FNO

Cheap level done

analytic check agrees
pyridine+OH+SH

C5H5NOS

Cheap level done

analytic check agrees
pyridine+OH+SH

C5H5NOS

Cheap level done

analytic check agrees
pyridine+SH+SH

C5H5NS2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyrrole+CONH2

C5H6N2O

Cheap level done

analytic check agrees
styrene

C8H8

Cheap level done

analytic check agrees
thiazole+CONH2

C4H4N2OS

Cheap level done

imaginary mode, second route pending
thiazole+COOH

C4H3NO2S

Cheap level done

analytic check agrees
thiazole+NO2

C3H2N2O2S

Cheap level done

analytic check agrees
thiophene+NO2

C4H3NO2S

Cheap level done

analytic check agrees
benzene+CH3+OCH3

C8H10O

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
benzene+Cl+CHO

C7H5ClO

Cheap level done
benzene+CN+SH

C7H5NS

Cheap level done

analytic check agrees
benzene+F+CHO

C7H5FO

Cheap level done

analytic check agrees
benzene+NH2+CHO

C7H7NO

Cheap level done

analytic check agrees
benzene+NH2+ethynyl

C8H7N

Cheap level done
benzene+NH2+ethynyl

C8H7N

Cheap level done
benzene+NH2+OCH3

C7H9NO

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
benzene+OCH3+SH

C7H8OS

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
benzene+OCH3+SH+

C7H8OS

Cheap level done
benzene+OH+CHO

C7H6O2

Cheap level done

analytic check agrees
benzofuran

C8H6O

Cheap level done

analytic check agrees
benzothiophene

C8H6S

Cheap level done

analytic check agrees
indene

C9H8

Cheap level done

analytic check agrees
indole

C8H7N

Cheap level done

analytic check agrees
pyridine+CH3+ethynyl

C8H7N

Cheap level done

imaginary mode, second route pending · finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+CH3+ethynyl

C8H7N

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+CH3+ethynyl+

C8H7N

Cheap level done

imaginary mode, second route pending
pyridine+CH3+OCH3

C7H9NO

Cheap level done

imaginary mode, second route pending · finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+CH3+OCH3

C7H9NO

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+CH3+OCH3

C7H9NO

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+CH3+OCH3

C7H9NO

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+CHO+SH

C6H5NOS

Cheap level done

analytic check agrees
pyridine+CHO+SH

C6H5NOS

Cheap level done

analytic check agrees
pyridine+Cl+CHO

C6H4ClNO

Cheap level done

analytic check agrees
pyridine+Cl+CN

C6H3ClN2

Cheap level done

analytic check agrees
pyridine+Cl+CN

C6H3ClN2

Cheap level done

analytic check agrees
pyridine+Cl+ethynyl

C7H4ClN

Cheap level done

analytic check agrees
pyridine+Cl+vinyl

C7H6ClN

Cheap level done

analytic check agrees
pyridine+CN+SH

C6H4N2S

Cheap level done

analytic check agrees
pyridine+ethynyl+SH

C7H5NS

Cheap level done

analytic check agrees
pyridine+F+CHO

C6H4FNO

Cheap level done

analytic check agrees
pyridine+F+CHO

C6H4FNO

Cheap level done

analytic check agrees
pyridine+F+ethynyl

C7H4FN

Cheap level done

analytic check agrees
pyridine+F+OCH3

C6H6FNO

Cheap level done

analytic check agrees
pyridine+F+OCH3

C6H6FNO

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+F+OCH3

C6H6FNO

Cheap level done

analytic check agrees
pyridine+F+vinyl

C7H6FN

Cheap level done

analytic check agrees
pyridine+NH2+CN

C6H5N3

Cheap level done

analytic check agrees
pyridine+NH2+ethynyl

C7H6N2

Cheap level done

analytic check agrees
pyridine+NH2+ethynyl

C7H6N2

Cheap level done

analytic check agrees
pyridine+NH2+OCH3

C6H8N2O

Cheap level done

imaginary mode, second route pending · finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+OH+CHO

C6H5NO2

Cheap level done

analytic check agrees
pyridine+OH+ethynyl

C7H5NO

Cheap level done

analytic check agrees
pyridine+OH+OCH3

C6H7NO2

Cheap level done

analytic check agrees
pyridine+OH+OCH3

C6H7NO2

Cheap level done

analytic check agrees
pyridine+OH+vinyl

C7H7NO

Cheap level done

analytic check agrees
pyridine+vinyl+CH3

C8H9N

Cheap level done

analytic check agrees
pyridine+vinyl+OH

C7H7NO

Cheap level done

analytic check agrees
pyridine+vinyl+SH

C7H7NS

Cheap level done

analytic check agrees
pyrrole+CF3

C5H4F3N

Cheap level done

imaginary mode, second route pending · analytic check agrees
styrene+NH2

C8H9N

Cheap level done
thiazole+CF3

C4H2F3NS

Cheap level done

analytic check agrees
thiophene+CF3

C5H3F3S

Cheap level done
benzene+CH3+NO2

C7H7NO2

Cheap level done

imaginary mode, second route pending · finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
benzene+CH3+NO2+

C7H7NO2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
benzene+CHO+CHO

C8H6O2

Cheap level done

analytic check agrees
benzene+CHO+CHO+

C8H6O2

Cheap level done

imaginary mode, second route pending
benzene+CN+OCH3

C8H7NO

Cheap level done

analytic check agrees
benzene+CN+OCH3+

C8H7NO

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
benzene+CONH2+SH

C7H7NOS

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
benzene+CONH2+SH

C7H7NOS

Cheap level done

analytic check agrees
benzene+F+CONH2

C7H6FNO

Cheap level done

analytic check agrees
benzene+F+CONH2

C7H6FNO

Cheap level done

analytic check agrees
benzene+F+CONH2+

C7H6FNO

Cheap level done
benzene+NH2+CONH2

C7H8N2O

Cheap level done

analytic check agrees
benzene+OH+COOH

C7H6O3

Cheap level done

analytic check agrees
benzene+OH+NO2

C6H5NO3

Cheap level done

analytic check agrees
benzofuran+Cl

C8H5ClO

Cheap level done

analytic check agrees
benzofuran+F

C8H5FO

Cheap level done

analytic check agrees
benzofuran+F

C8H5FO

Cheap level done

analytic check agrees
benzofuran+OH

C8H6O2

Cheap level done

analytic check agrees
benzothiophene+NH2

C8H7NS

Cheap level done
benzothiophene+SH

C8H6S2

Cheap level done

imaginary mode, second route pending
indole+CH3

C9H9N

Cheap level done

imaginary mode, second route pending · finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
indole+CH3

C9H9N

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
indole+F

C8H6FN

Cheap level done

analytic check agrees
naphthalene+

C10H8

Cheap level done

analytic check agrees
pyridine+CH3+CONH2

C7H8N2O

Cheap level done

analytic check agrees
pyridine+CH3+CONH2

C7H8N2O

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+CHO+OCH3

C7H7NO2

Cheap level done

analytic check agrees
pyridine+CHO+OCH3

C7H7NO2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+CHO+vinyl

C8H7NO

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+CHO+vinyl

C8H7NO

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+CHO+vinyl

C8H7NO

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+Cl+CONH2

C6H5ClN2O

Cheap level done

analytic check agrees
pyridine+Cl+COOH

C6H4ClNO2

Cheap level done

analytic check agrees
pyridine+Cl+COOH

C6H4ClNO2

Cheap level done

analytic check agrees
pyridine+CN+CHO

C7H4N2O

Cheap level done

analytic check agrees
pyridine+CN+CN

C7H3N3

Cheap level done

analytic check agrees
pyridine+CN+ethynyl

C8H4N2

Cheap level done

analytic check agrees
pyridine+CN+OCH3

C7H6N2O

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+CN+vinyl

C8H6N2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+CONH2+SH

C6H6N2OS

Cheap level done

analytic check agrees
pyridine+F+CONH2

C6H5FN2O

Cheap level done

analytic check agrees
pyridine+F+CONH2

C6H5FN2O

Cheap level done

analytic check agrees
pyridine+F+CONH2

C6H5FN2O

Cheap level done

analytic check agrees
pyridine+F+NO2

C5H3FN2O2

Cheap level done

analytic check agrees
pyridine+NH2+CONH2

C6H7N3O

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+NO2+SH

C5H4N2O2S

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+NO2+SH

C5H4N2O2S

Cheap level done

analytic check agrees
pyridine+OCH3+ethynyl

C8H7NO

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+OCH3+ethynyl

C8H7NO

Cheap level done

analytic check agrees
pyridine+OCH3+OCH3

C7H9NO2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+OCH3+vinyl

C8H9NO

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+OH+CONH2

C6H6N2O2

Cheap level done

analytic check agrees
pyridine+OH+CONH2

C6H6N2O2

Cheap level done

analytic check agrees
pyridine+OH+COOH

C6H5NO3

Cheap level done

analytic check agrees
pyridine+OH+NO2

C5H4N2O3

Cheap level done

analytic check agrees
pyridine+vinyl+ethynyl

C9H7N

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+vinyl+ethynyl

C9H7N

Cheap level done

analytic check agrees
quinazoline

C8H6N2

Cheap level done

analytic check agrees
quinoline+

C9H7N

Cheap level done
styrene+ethynyl

C10H8

Cheap level done

imaginary mode, second route pending · finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
styrene+OCH3

C9H10O

Cheap level done

analytic check agrees
1-methylnaphthalene

C11H10

Cheap level done

analytic check agrees
1-naphthol

C10H8O

Cheap level done

analytic check agrees
2-methylnaphthalene

C11H10

Cheap level done

analytic check agrees
2-naphthylamine

C10H9N

Cheap level done

analytic check agrees
azulene+Cl

C10H7Cl

Cheap level done
azulene+Cl

C10H7Cl

Cheap level done
azulene+Cl

C10H7Cl

Cheap level done
azulene+Cl

C10H7Cl

Cheap level done
azulene+Cl

C10H7Cl

Cheap level done
azulene+F

C10H7F

Cheap level done

analytic check agrees
azulene+F

C10H7F

Cheap level done

analytic check agrees
azulene+F

C10H7F

Cheap level done
azulene+F

C10H7F

Cheap level done
azulene+F

C10H7F

Cheap level done
azulene+NH2

C10H9N

Cheap level done

imaginary mode, second route pending
azulene+NH2

C10H9N

Cheap level done
azulene+NH2

C10H9N

Cheap level done
azulene+NH2

C10H9N

Cheap level done
azulene+NH2

C10H9N

Cheap level done
azulene+OH

C10H8O

Cheap level done

analytic check agrees
azulene+SH

C10H8S

Cheap level done
azulene+SH

C10H8S

Cheap level done
azulene+SH

C10H8S

Cheap level done
azulene+SH

C10H8S

Cheap level done
azulene+SH

C10H8S

Cheap level done

imaginary mode, second route pending
benzene+F+CF3

C7H4F4

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
benzene+NH2+CF3

C7H6F3N

Cheap level done

analytic check agrees
benzene+NH2+CF3+

C7H6F3N

Cheap level done
benzene+NO2+ethynyl

C8H5NO2

Cheap level done

analytic check agrees
benzene+OCH3+CONH2

C8H9NO2

Cheap level done

analytic check agrees
benzene+OCH3+CONH2+

C8H9NO2

Cheap level done
benzene+OCH3+NO2

C7H7NO3

Cheap level done

analytic check agrees
benzene+OCH3+NO2

C7H7NO3

Cheap level done

analytic check agrees
benzene+OCH3+NO2+

C7H7NO3

Cheap level done

analytic check agrees
benzene+OH+CF3

C7H5F3O

Cheap level done

analytic check agrees
benzene+OH+CF3+

C7H5F3O

Cheap level done
benzofuran+CHO

C9H6O2

Cheap level done

analytic check agrees
benzofuran+CHO

C9H6O2

Cheap level done

analytic check agrees
benzofuran+CN

C9H5NO

Cheap level done

analytic check agrees
benzofuran+CN

C9H5NO

Cheap level done

analytic check agrees
benzofuran+CN

C9H5NO

Cheap level done

analytic check agrees
benzofuran+vinyl

C10H8O

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
benzofuran+vinyl

C10H8O

Cheap level done

imaginary mode, second route pending · finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
benzofuran+vinyl

C10H8O

Cheap level done

imaginary mode, second route pending · finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
benzothiophene+ethynyl

C10H6S

Cheap level done

analytic check agrees
benzothiophene+OCH3

C9H8OS

Cheap level done
indole+CN

C9H6N2

Cheap level done

analytic check agrees
indole+OCH3

C9H9NO

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
isoquinoline+CH3

C10H9N

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
isoquinoline+F

C9H6FN

Cheap level done

analytic check agrees
isoquinoline+NH2

C9H8N2

Cheap level done

analytic check agrees
isoquinoline+OH

C9H7NO

Cheap level done

analytic check agrees
isoquinoline+SH

C9H7NS

Cheap level done

analytic check agrees
naphthalene+Cl

C10H7Cl

Cheap level done

analytic check agrees
naphthalene+Cl

C10H7Cl

Cheap level done
naphthalene+Cl+

C10H7Cl

Cheap level done
naphthalene+F

C10H7F

Cheap level done
naphthalene+F

C10H7F

Cheap level done
naphthalene+NH2

C10H9N

Cheap level done
naphthalene+NH2

C10H9N

Cheap level done
naphthalene+SH

C10H8S

Cheap level done
naphthalene+SH

C10H8S

Cheap level done
pyridine+CF3+SH

C6H4F3NS

Cheap level done
pyridine+CH3+CF3

C7H6F3N

Cheap level done

imaginary mode, second route pending · finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+CHO+CONH2

C7H6N2O2

Cheap level done

analytic check agrees
pyridine+CHO+COOH

C7H5NO3

Cheap level done

analytic check agrees
pyridine+CHO+COOH

C7H5NO3

Cheap level done

analytic check agrees
pyridine+CHO+NO2

C6H4N2O3

Cheap level done

analytic check agrees
pyridine+CHO+NO2

C6H4N2O3

Cheap level done

analytic check agrees
pyridine+Cl+CF3

C6H3ClF3N

Cheap level done

analytic check agrees
pyridine+Cl+CF3

C6H3ClF3N

Cheap level done

analytic check agrees
pyridine+CN+CONH2

C7H5N3O

Cheap level done

analytic check agrees
pyridine+CN+NO2

C6H3N3O2

Cheap level done

analytic check agrees
pyridine+COOH+ethynyl

C8H5NO2

Cheap level done

analytic check agrees
pyridine+COOH+vinyl

C8H7NO2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+COOH+vinyl

C8H7NO2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+COOH+vinyl

C8H7NO2

Cheap level done

analytic check agrees
pyridine+F+CF3

C6H3F4N

Cheap level done

analytic check agrees
pyridine+NH2+CF3

C6H5F3N2

Cheap level done

analytic check agrees
pyridine+NH2+CF3

C6H5F3N2

Cheap level done

imaginary mode, second route pending · analytic check agrees
pyridine+NH2+CF3

C6H5F3N2

Cheap level done

analytic check agrees
pyridine+NH2+CF3

C6H5F3N2

Cheap level done

analytic check agrees
pyridine+NO2+ethynyl

C7H4N2O2

Cheap level done

analytic check agrees
pyridine+NO2+ethynyl

C7H4N2O2

Cheap level done

analytic check agrees
pyridine+NO2+ethynyl

C7H4N2O2

Cheap level done

imaginary mode, second route pending · analytic check agrees
pyridine+NO2+vinyl

C7H6N2O2

Cheap level done

analytic check agrees
pyridine+OCH3+CONH2

C7H8N2O2

Cheap level done

analytic check agrees
pyridine+OH+CF3

C6H4F3NO

Cheap level done

analytic check agrees
pyridine+vinyl+CONH2

C8H8N2O

Cheap level done

analytic check agrees
quinoline-N-oxide

C9H7NO

Cheap level done

analytic check agrees
quinoline+CH3

C10H9N

Cheap level done

analytic check agrees
quinoline+Cl

C9H6ClN

Cheap level done

analytic check agrees
quinoline+OH

C9H7NO

Cheap level done

analytic check agrees
quinoline+OH

C9H7NO

Cheap level done

analytic check agrees
quinoline+OH

C9H7NO

Cheap level done

analytic check agrees
quinoline+OH

C9H7NO

Cheap level done

analytic check agrees
quinoline+OH+

C9H7NO

Cheap level done

analytic check agrees
quinoline+SH

C9H7NS

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
quinoline+SH

C9H7NS

Cheap level done

analytic check agrees
quinoxaline+Cl

C8H5ClN2

Cheap level done

analytic check agrees
quinoxaline+F

C8H5FN2

Cheap level done

analytic check agrees
quinoxaline+NH2

C8H7N3

Cheap level done

analytic check agrees
quinoxaline+OH

C8H6N2O

Cheap level done

analytic check agrees
quinoxaline+OH

C8H6N2O

Cheap level done

analytic check agrees
quinoxaline+SH

C8H6N2S

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
styrene+NO2

C8H7NO2

Cheap level done

analytic check agrees
1-naphthonitrile

C11H7N

Cheap level done

analytic check agrees
2-phenylpyridine

C11H9N

Cheap level done

imaginary mode confirmed · analytic check agrees
4-phenylpyridine

C11H9N

Cheap level done

analytic check agrees
acenaphthene

C12H10

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
azulene+CHO

C11H8O

Cheap level done

analytic check agrees
azulene+CN

C11H7N

Cheap level done
azulene+CN

C11H7N

Cheap level done
azulene+CN

C11H7N

Cheap level done
azulene+CN

C11H7N

Cheap level done
azulene+CN

C11H7N

Cheap level done
azulene+ethynyl

C12H8

Cheap level done

analytic check agrees
benzene+CF3+ethynyl

C9H5F3

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
benzene+COOH+COOH

C8H6O4

Cheap level done

analytic check agrees
benzene+COOH+COOH+

C8H6O4

Cheap level done
benzene+COOH+NO2

C7H5NO4

Cheap level done

analytic check agrees
benzene+COOH+NO2+

C7H5NO4

Cheap level done
benzofuran+COOH

C9H6O3

Cheap level done

analytic check agrees
benzofuran+COOH

C9H6O3

Cheap level done

analytic check agrees
benzothiophene+CONH2

C9H7NOS

Cheap level done

analytic check agrees
benzothiophene+NO2

C8H5NO2S

Cheap level done
biphenyl

C12H10

Cheap level done

analytic check agrees
biphenylene

C12H8

Cheap level done

analytic check agrees
indole+COOH

C9H7NO2

Cheap level done

analytic check agrees
indole+COOH

C9H7NO2

Cheap level done

analytic check agrees
isoquinoline+CHO

C10H7NO

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
isoquinoline+CN

C10H6N2

Cheap level done

analytic check agrees
isoquinoline+ethynyl

C11H7N

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CH3+CH3

C12H12

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CH3+CH3

C12H12

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CH3+Cl

C11H9Cl

Cheap level done

analytic check agrees
naphthalene+CH3+NH2

C11H11N

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CH3+NH2

C11H11N

Cheap level done

analytic check agrees
naphthalene+CH3+NH2

C11H11N

Cheap level done
naphthalene+CH3+NH2

C11H11N

Cheap level done

analytic check agrees
naphthalene+CH3+NH2

C11H11N

Cheap level done

analytic check agrees
naphthalene+CH3+NH2

C11H11N

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CH3+NH2

C11H11N

Cheap level done
naphthalene+CH3+NH2

C11H11N

Cheap level done
naphthalene+CH3+NH2

C11H11N

Cheap level done
naphthalene+CH3+NH2

C11H11N

Cheap level done
naphthalene+CH3+NH2

C11H11N

Cheap level done
naphthalene+CH3+NH2

C11H11N

Cheap level done
naphthalene+CH3+NH2

C11H11N

Cheap level done
naphthalene+CH3+NH2

C11H11N

Cheap level done
naphthalene+CH3+NH2

C11H11N

Cheap level done
naphthalene+CH3+OH

C11H10O

Cheap level done

analytic check agrees
naphthalene+CH3+SH

C11H10S

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CH3+SH

C11H10S

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CH3+SH

C11H10S

Cheap level done

analytic check agrees
naphthalene+CH3+SH

C11H10S

Cheap level done

analytic check agrees
naphthalene+CH3+SH

C11H10S

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+Cl+Cl

C10H6Cl2

Cheap level done

analytic check agrees
naphthalene+Cl+Cl

C10H6Cl2

Cheap level done
naphthalene+Cl+Cl

C10H6Cl2

Cheap level done
naphthalene+Cl+SH

C10H7ClS

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+Cl+SH

C10H7ClS

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CN

C11H7N

Cheap level done
naphthalene+CN

C11H7N

Cheap level done
naphthalene+F+F

C10H6F2

Cheap level done
naphthalene+F+F

C10H6F2

Cheap level done
naphthalene+F+F

C10H6F2

Cheap level done
naphthalene+F+SH

C10H7FS

Cheap level done
naphthalene+NH2+Cl

C10H8ClN

Cheap level done

analytic check agrees
naphthalene+NH2+Cl

C10H8ClN

Cheap level done

analytic check agrees
naphthalene+NH2+F

C10H8FN

Cheap level done

analytic check agrees
naphthalene+NH2+F

C10H8FN

Cheap level done

analytic check agrees
naphthalene+NH2+NH2

C10H10N2

Cheap level done
naphthalene+NH2+SH

C10H9NS

Cheap level done

analytic check agrees
naphthalene+NH2+SH

C10H9NS

Cheap level done

analytic check agrees
naphthalene+NH2+SH

C10H9NS

Cheap level done

analytic check agrees
naphthalene+OH+Cl

C10H7ClO

Cheap level done

analytic check agrees
naphthalene+OH+F

C10H7FO

Cheap level done

analytic check agrees
naphthalene+OH+F

C10H7FO

Cheap level done

analytic check agrees
naphthalene+OH+NH2

C10H9NO

Cheap level done
naphthalene+OH+NH2

C10H9NO

Cheap level done

analytic check agrees
naphthalene+OH+NH2

C10H9NO

Cheap level done
naphthalene+OH+NH2

C10H9NO

Cheap level done
naphthalene+OH+NH2

C10H9NO

Cheap level done
naphthalene+OH+NH2

C10H9NO

Cheap level done
naphthalene+OH+NH2

C10H9NO

Cheap level done
naphthalene+OH+NH2

C10H9NO

Cheap level done
naphthalene+OH+NH2

C10H9NO

Cheap level done
naphthalene+OH+OH

C10H8O2

Cheap level done

analytic check agrees
naphthalene+OH+OH

C10H8O2

Cheap level done

analytic check agrees
naphthalene+OH+SH

C10H8OS

Cheap level done
naphthalene+SH+SH

C10H8S2

Cheap level done
naphthalene+SH+SH

C10H8S2

Cheap level done

analytic check agrees
pyridine+CF3+vinyl

C8H6F3N

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+CF3+vinyl

C8H6F3N

Cheap level done

analytic check agrees
pyridine+CHO+CF3

C7H4F3NO

Cheap level done

analytic check agrees
pyridine+CHO+CF3

C7H4F3NO

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+CN+CF3

C7H3F3N2

Cheap level done

analytic check agrees
pyridine+CN+CF3

C7H3F3N2

Cheap level done

analytic check agrees
pyridine+COOH+CONH2

C7H6N2O3

Cheap level done

analytic check agrees
pyridine+COOH+CONH2

C7H6N2O3

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+COOH+CONH2

C7H6N2O3

Cheap level done

analytic check agrees
pyridine+COOH+COOH

C7H5NO4

Cheap level done

analytic check agrees
pyridine+COOH+NO2

C6H4N2O4

Cheap level done

analytic check agrees
pyridine+NO2+NO2

C5H3N3O4

Cheap level done

analytic check agrees
quinoline+CN

C10H6N2

Cheap level done

analytic check agrees
quinoline+ethynyl

C11H7N

Cheap level done

analytic check agrees
quinoline+OCH3

C10H9NO

Cheap level done

analytic check agrees
quinoxaline+CHO

C9H6N2O

Cheap level done

analytic check agrees
quinoxaline+CN

C9H5N3

Cheap level done

analytic check agrees
2-naphthoic_acid

C11H8O2

Cheap level done

analytic check agrees
acenaphthylene+Cl

C12H7Cl

Cheap level done

analytic check agrees
acenaphthylene+Cl

C12H7Cl

Cheap level done
acenaphthylene+Cl

C12H7Cl

Cheap level done
acenaphthylene+Cl

C12H7Cl

Cheap level done
acenaphthylene+F

C12H7F

Cheap level done
acenaphthylene+F

C12H7F

Cheap level done
acenaphthylene+F

C12H7F

Cheap level done
acenaphthylene+F

C12H7F

Cheap level done
acenaphthylene+OH

C12H8O

Cheap level done

analytic check agrees
acenaphthylene+OH

C12H8O

Cheap level done
acenaphthylene+OH

C12H8O

Cheap level done
acenaphthylene+OH

C12H8O

Cheap level done
acenaphthylene+SH

C12H8S

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
acenaphthylene+SH

C12H8S

Cheap level done
acenaphthylene+SH

C12H8S

Cheap level done
acenaphthylene+SH

C12H8S

Cheap level done

imaginary mode, second route pending
azulene+CONH2

C11H9NO

Cheap level done
azulene+CONH2

C11H9NO

Cheap level done
azulene+CONH2

C11H9NO

Cheap level done
azulene+CONH2

C11H9NO

Cheap level done
azulene+COOH

C11H8O2

Cheap level done

analytic check agrees
azulene+COOH

C11H8O2

Cheap level done

analytic check agrees
benzene+CF3+CONH2

C8H6F3NO

Cheap level done

analytic check agrees
benzothiophene+CF3

C9H5F3S

Cheap level done

analytic check agrees
biphenyl+CH3

C13H12

Cheap level done

imaginary mode, second route pending · finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
biphenyl+OH

C12H10O

Cheap level done

analytic check agrees
biphenyl+OH

C12H10O

Cheap level done

analytic check agrees
biphenyl+SH

C12H10S

Cheap level done

analytic check agrees
biphenyl+SH

C12H10S

Cheap level done

analytic check agrees
biphenylene+CH3

C13H10

Cheap level done

screened (large B3LYP → ωB97X shift) → finite-difference Hessian was noisy → release uses the analytic Hessian · imaginary mode healed by the analytic Hessian
biphenylene+OH

C12H8O

Cheap level done

analytic check agrees
carbazole

C12H9N

Cheap level done

analytic check agrees
dibenzofuran

C12H8O

Cheap level done

analytic check agrees
dibenzothiophene

C12H8S

Cheap level done

analytic check agrees
diphenyl_ether

C12H10O

Cheap level done

analytic check agrees
fluorene

C13H10

Cheap level done

analytic check agrees
isoquinoline+CONH2

C10H8N2O

Cheap level done

analytic check agrees
naphthalene+CH3+CHO

C12H10O

Cheap level done

analytic check agrees
naphthalene+CH3+CHO

C12H10O

Cheap level done

analytic check agrees
naphthalene+CH3+CHO

C12H10O

Cheap level done

analytic check agrees
naphthalene+CH3+CHO

C12H10O

Cheap level done

analytic check agrees
naphthalene+CH3+CN

C12H9N

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CH3+CN

C12H9N

Cheap level done
naphthalene+CH3+CN

C12H9N

Cheap level done
naphthalene+CH3+CN

C12H9N

Cheap level done
naphthalene+CH3+CN

C12H9N

Cheap level done
naphthalene+CH3+CN

C12H9N

Cheap level done
naphthalene+CH3+ethynyl

C13H10

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CH3+ethynyl

C13H10

Cheap level done

analytic check agrees
naphthalene+CH3+ethynyl

C13H10

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CH3+ethynyl

C13H10

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CH3+ethynyl

C13H10

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CH3+ethynyl

C13H10

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CH3+OCH3

C12H12O

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CH3+vinyl

C13H12

Cheap level done

analytic check agrees
naphthalene+CH3+vinyl

C13H12

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CH3+vinyl

C13H12

Cheap level done

analytic check agrees
naphthalene+CH3+vinyl

C13H12

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CHO+SH

C11H8OS

Cheap level done

analytic check agrees
naphthalene+Cl+CN

C11H6ClN

Cheap level done

analytic check agrees
naphthalene+Cl+ethynyl

C12H7Cl

Cheap level done

analytic check agrees
naphthalene+Cl+OCH3

C11H9ClO

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+Cl+vinyl

C12H9Cl

Cheap level done

analytic check agrees
naphthalene+CN+SH

C11H7NS

Cheap level done

analytic check agrees
naphthalene+CONH2

C11H9NO

Cheap level done

analytic check agrees
naphthalene+CONH2

C11H9NO

Cheap level done
naphthalene+CONH2+

C11H9NO

Cheap level done
naphthalene+COOH

C11H8O2

Cheap level done

analytic check agrees
naphthalene+COOH+

C11H8O2

Cheap level done

analytic check agrees
naphthalene+ethynyl+SH

C12H8S

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+ethynyl+SH

C12H8S

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+F+CHO

C11H7FO

Cheap level done

analytic check agrees
naphthalene+F+CHO

C11H7FO

Cheap level done

analytic check agrees
naphthalene+F+CN

C11H6FN

Cheap level done

analytic check agrees
naphthalene+F+CN

C11H6FN

Cheap level done

analytic check agrees
naphthalene+F+CN+

C11H6FN

Cheap level done
naphthalene+F+ethynyl

C12H7F

Cheap level done

analytic check agrees
naphthalene+F+ethynyl

C12H7F

Cheap level done

analytic check agrees
naphthalene+F+OCH3

C11H9FO

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+NH2+CHO

C11H9NO

Cheap level done
naphthalene+NH2+CHO

C11H9NO

Cheap level done
naphthalene+NH2+CHO

C11H9NO

Cheap level done
naphthalene+NH2+CHO

C11H9NO

Cheap level done
naphthalene+NH2+CHO

C11H9NO

Cheap level done
naphthalene+NH2+CHO

C11H9NO

Cheap level done
naphthalene+NH2+CHO

C11H9NO

Cheap level done
naphthalene+NH2+CHO

C11H9NO

Cheap level done
naphthalene+NH2+CHO

C11H9NO

Cheap level done
naphthalene+NH2+CHO

C11H9NO

Cheap level done
naphthalene+NH2+CN

C11H8N2

Cheap level done

analytic check agrees
naphthalene+NH2+CN

C11H8N2

Cheap level done
naphthalene+NH2+CN

C11H8N2

Cheap level done
naphthalene+NH2+CN

C11H8N2

Cheap level done
naphthalene+NH2+ethynyl

C12H9N

Cheap level done

analytic check agrees
naphthalene+NH2+ethynyl

C12H9N

Cheap level done

analytic check agrees
naphthalene+NH2+ethynyl

C12H9N

Cheap level done
naphthalene+NH2+ethynyl

C12H9N

Cheap level done
naphthalene+NH2+ethynyl

C12H9N

Cheap level done
naphthalene+NH2+OCH3

C11H11NO

Cheap level done

analytic check agrees
naphthalene+NH2+OCH3

C11H11NO

Cheap level done

analytic check agrees
naphthalene+NH2+OCH3

C11H11NO

Cheap level done

analytic check agrees
naphthalene+NH2+OCH3

C11H11NO

Cheap level done
naphthalene+NH2+OCH3

C11H11NO

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+NH2+OCH3

C11H11NO

Cheap level done
naphthalene+NH2+OCH3

C11H11NO

Cheap level done
naphthalene+NH2+OCH3

C11H11NO

Cheap level done

analytic check agrees
naphthalene+NH2+OCH3

C11H11NO

Cheap level done
naphthalene+NH2+OCH3

C11H11NO

Cheap level done
naphthalene+NH2+OCH3

C11H11NO

Cheap level done
naphthalene+NH2+OCH3

C11H11NO

Cheap level done
naphthalene+NH2+OCH3+

C11H11NO

Cheap level done
naphthalene+NH2+vinyl

C12H11N

Cheap level done

analytic check agrees
naphthalene+NH2+vinyl

C12H11N

Cheap level done

analytic check agrees
naphthalene+NH2+vinyl

C12H11N

Cheap level done

analytic check agrees
naphthalene+NH2+vinyl

C12H11N

Cheap level done

analytic check agrees
naphthalene+NH2+vinyl

C12H11N

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+NH2+vinyl

C12H11N

Cheap level done
naphthalene+OCH3+SH

C11H10OS

Cheap level done

analytic check agrees
naphthalene+OCH3+SH

C11H10OS

Cheap level done

analytic check agrees
naphthalene+OCH3+SH

C11H10OS

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+OH+CHO

C11H8O2

Cheap level done

analytic check agrees
naphthalene+OH+CN

C11H7NO

Cheap level done

analytic check agrees
naphthalene+OH+CN

C11H7NO

Cheap level done
naphthalene+OH+CN

C11H7NO

Cheap level done
naphthalene+OH+CN

C11H7NO

Cheap level done
naphthalene+OH+CN

C11H7NO

Cheap level done
naphthalene+OH+CN

C11H7NO

Cheap level done
naphthalene+OH+CN

C11H7NO

Cheap level done
naphthalene+OH+CN

C11H7NO

Cheap level done
naphthalene+OH+CN

C11H7NO

Cheap level done
naphthalene+OH+CN+

C11H7NO

Cheap level done
naphthalene+OH+ethynyl

C12H8O

Cheap level done

analytic check agrees
naphthalene+OH+OCH3

C11H10O2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+OH+OCH3

C11H10O2

Cheap level done

analytic check agrees
naphthalene+OH+OCH3

C11H10O2

Cheap level done

analytic check agrees
naphthalene+OH+OCH3

C11H10O2

Cheap level done

analytic check agrees
naphthalene+OH+OCH3

C11H10O2

Cheap level done

analytic check agrees
naphthalene+OH+OCH3

C11H10O2

Cheap level done

analytic check agrees
naphthalene+OH+vinyl

C12H10O

Cheap level done

analytic check agrees
naphthalene+OH+vinyl

C12H10O

Cheap level done

analytic check agrees
naphthalene+OH+vinyl

C12H10O

Cheap level done

analytic check agrees
naphthalene+OH+vinyl

C12H10O

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+OH+vinyl

C12H10O

Cheap level done

analytic check agrees
naphthalene+OH+vinyl+

C12H10O

Cheap level done
naphthalene+vinyl+Cl

C12H9Cl

Cheap level done

imaginary mode, second route pending · analytic check agrees
naphthalene+vinyl+SH

C12H10S

Cheap level done

analytic check agrees
naphthalene+vinyl+SH

C12H10S

Cheap level done

analytic check agrees
naphthalene+vinyl+SH

C12H10S

Cheap level done

analytic check agrees
naphthalene+vinyl+SH

C12H10S

Cheap level done

analytic check agrees
naphthalene+vinyl+SH

C12H10S

Cheap level done

analytic check agrees
naphthalene+vinyl+SH+

C12H10S

Cheap level done
pyridine+CF3+CONH2

C7H5F3N2O

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyridine+COOH+CF3

C7H4F3NO2

Cheap level done

analytic check agrees
pyridine+COOH+CF3

C7H4F3NO2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
quinoline+CONH2

C10H8N2O

Cheap level done

analytic check agrees
quinoline+CONH2+

C10H8N2O

Cheap level done

imaginary mode, second route pending · analytic check agrees
quinoline+COOH

C10H7NO2

Cheap level done

analytic check agrees
quinoline+COOH

C10H7NO2

Cheap level done

analytic check agrees
quinoline+COOH+

C10H7NO2

Cheap level done
quinoline+NO2

C9H6N2O2

Cheap level done

analytic check agrees
quinoxaline+CONH2

C9H7N3O

Cheap level done

analytic check agrees
quinoxaline+NO2

C8H5N3O2

Cheap level done

imaginary mode confirmed · analytic check agrees
acenaphthylene+CHO

C13H8O

Cheap level done

analytic check agrees
acenaphthylene+CHO

C13H8O

Cheap level done

analytic check agrees
acenaphthylene+CN

C13H7N

Cheap level done
acenaphthylene+CN

C13H7N

Cheap level done
acenaphthylene+CN

C13H7N

Cheap level done
acenaphthylene+OCH3

C13H10O

Cheap level done

analytic check agrees
acenaphthylene+OCH3

C13H10O

Cheap level done

analytic check agrees
acenaphthylene+OCH3

C13H10O

Cheap level done

analytic check agrees
acenaphthylene+vinyl

C14H10

Cheap level done

imaginary mode confirmed · analytic check agrees
acridine

C13H9N

Cheap level done

analytic check agrees
anthracene+

C14H10

Cheap level done
benzene+CF3+CF3

C8H4F6

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
benzophenone

C13H10O

Cheap level done

analytic check agrees
biphenyl+CHO

C13H10O

Cheap level done

analytic check agrees
biphenyl+CHO

C13H10O

Cheap level done

imaginary mode, second route pending · finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
biphenyl+CHO

C13H10O

Cheap level done
biphenyl+CN

C13H9N

Cheap level done

analytic check agrees
biphenyl+OCH3

C13H12O

Cheap level done

analytic check agrees
biphenyl+OCH3

C13H12O

Cheap level done
biphenyl+OCH3

C13H12O

Cheap level done
biphenyl+vinyl

C14H12

Cheap level done

analytic check agrees
biphenylene+CHO

C13H8O

Cheap level done

analytic check agrees
biphenylene+CN

C13H7N

Cheap level done

analytic check agrees
biphenylene+ethynyl

C14H8

Cheap level done

analytic check agrees
biphenylene+OCH3

C13H10O

Cheap level done

analytic check agrees
carbazole+Cl

C12H8ClN

Cheap level done
carbazole+Cl

C12H8ClN

Cheap level done
carbazole+Cl

C12H8ClN

Cheap level done
carbazole+Cl

C12H8ClN

Cheap level done
carbazole+F

C12H8FN

Cheap level done
carbazole+F

C12H8FN

Cheap level done
carbazole+F

C12H8FN

Cheap level done
carbazole+F

C12H8FN

Cheap level done
carbazole+OH

C12H9NO

Cheap level done

imaginary mode, second route pending
carbazole+OH

C12H9NO

Cheap level done
carbazole+OH

C12H9NO

Cheap level done
carbazole+OH

C12H9NO

Cheap level done
carbazole+SH

C12H9NS

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
carbazole+SH

C12H9NS

Cheap level done

large B3LYP → ωB97X shift, screened · analytic check agrees · release uses the analytic Hessian
carbazole+SH

C12H9NS

Cheap level done

analytic check agrees
carbazole+SH

C12H9NS

Cheap level done

large B3LYP → ωB97X shift, screened · analytic check agrees · release uses the analytic Hessian
dibenzofuran+CH3

C13H10O

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
dibenzofuran+Cl

C12H7ClO

Cheap level done

analytic check agrees
dibenzofuran+Cl

C12H7ClO

Cheap level done
dibenzofuran+Cl

C12H7ClO

Cheap level done
dibenzofuran+Cl

C12H7ClO

Cheap level done
dibenzofuran+F

C12H7FO

Cheap level done
dibenzofuran+F

C12H7FO

Cheap level done
dibenzofuran+F

C12H7FO

Cheap level done
dibenzofuran+F

C12H7FO

Cheap level done
dibenzofuran+NH2

C12H9NO

Cheap level done
dibenzofuran+OH

C12H8O2

Cheap level done

analytic check agrees
dibenzofuran+OH

C12H8O2

Cheap level done
dibenzofuran+OH

C12H8O2

Cheap level done
dibenzofuran+OH

C12H8O2

Cheap level done
dibenzofuran+SH

C12H8OS

Cheap level done
dibenzofuran+SH

C12H8OS

Cheap level done
dibenzofuran+SH

C12H8OS

Cheap level done

imaginary mode, second route pending
dibenzofuran+SH

C12H8OS

Cheap level done
dibenzothiophene+CH3

C13H10S

Cheap level done

analytic check agrees
dibenzothiophene+Cl

C12H7ClS

Cheap level done
dibenzothiophene+Cl

C12H7ClS

Cheap level done
dibenzothiophene+Cl

C12H7ClS

Cheap level done
dibenzothiophene+Cl

C12H7ClS

Cheap level done
dibenzothiophene+F

C12H7FS

Cheap level done

analytic check agrees
dibenzothiophene+F

C12H7FS

Cheap level done

analytic check agrees
dibenzothiophene+F

C12H7FS

Cheap level done
dibenzothiophene+F

C12H7FS

Cheap level done
dibenzothiophene+NH2

C12H9NS

Cheap level done

analytic check agrees
dibenzothiophene+NH2

C12H9NS

Cheap level done

analytic check agrees
dibenzothiophene+OH

C12H8OS

Cheap level done
dibenzothiophene+OH

C12H8OS

Cheap level done
dibenzothiophene+OH

C12H8OS

Cheap level done
dibenzothiophene+OH

C12H8OS

Cheap level done
dibenzothiophene+SH

C12H8S2

Cheap level done

analytic check agrees
dibenzothiophene+SH

C12H8S2

Cheap level done
dibenzothiophene+SH

C12H8S2

Cheap level done

imaginary mode, second route pending
dibenzothiophene+SH

C12H8S2

Cheap level done
diphenylacetylene

C14H10

Cheap level done

large B3LYP → ωB97X shift, screened · imaginary mode confirmed · finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
fluorene+CH3

C14H12

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
fluorene+CH3

C14H12

Cheap level done

analytic check agrees
fluorene+CH3

C14H12

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
fluorene+Cl

C13H9Cl

Cheap level done

analytic check agrees
fluorene+Cl

C13H9Cl

Cheap level done

analytic check agrees
fluorene+Cl

C13H9Cl

Cheap level done

analytic check agrees
fluorene+F

C13H9F

Cheap level done

analytic check agrees
fluorene+F

C13H9F

Cheap level done

analytic check agrees
fluorene+NH2

C13H11N

Cheap level done

analytic check agrees
fluorene+NH2

C13H11N

Cheap level done

analytic check agrees
fluorene+NH2

C13H11N

Cheap level done

analytic check agrees
fluorene+SH

C13H10S

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
isoquinoline+CF3

C10H6F3N

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
isoquinoline+CF3

C10H6F3N

Cheap level done

analytic check agrees
naphthalene+CH3+CONH2

C12H11NO

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CH3+CONH2

C12H11NO

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CH3+COOH

C12H10O2

Cheap level done

analytic check agrees
naphthalene+CH3+COOH

C12H10O2

Cheap level done

analytic check agrees
naphthalene+CH3+COOH

C12H10O2

Cheap level done

analytic check agrees
naphthalene+CH3+COOH

C12H10O2

Cheap level done

analytic check agrees
naphthalene+CH3+NO2

C11H9NO2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CH3+NO2

C11H9NO2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CH3+NO2

C11H9NO2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CH3+NO2

C11H9NO2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CH3+NO2

C11H9NO2

Cheap level done

imaginary mode, second route pending · finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CHO+CHO

C12H8O2

Cheap level done

analytic check agrees
naphthalene+CHO+CHO

C12H8O2

Cheap level done

analytic check agrees
naphthalene+CHO+ethynyl

C13H8O

Cheap level done

analytic check agrees
naphthalene+CHO+OCH3

C12H10O2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CHO+OCH3

C12H10O2

Cheap level done

analytic check agrees
naphthalene+CHO+OCH3

C12H10O2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CHO+OCH3

C12H10O2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CHO+OCH3

C12H10O2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CHO+vinyl

C13H10O

Cheap level done

analytic check agrees
naphthalene+CHO+vinyl

C13H10O

Cheap level done

analytic check agrees
naphthalene+Cl+CONH2

C11H8ClNO

Cheap level done

analytic check agrees
naphthalene+Cl+CONH2

C11H8ClNO

Cheap level done

analytic check agrees
naphthalene+Cl+COOH

C11H7ClO2

Cheap level done

analytic check agrees
naphthalene+Cl+NO2

C10H6ClNO2

Cheap level done

analytic check agrees
naphthalene+Cl+NO2

C10H6ClNO2

Cheap level done

analytic check agrees
naphthalene+CN+CHO

C12H7NO

Cheap level done

analytic check agrees
naphthalene+CN+CN

C12H6N2

Cheap level done

analytic check agrees
naphthalene+CN+ethynyl

C13H7N

Cheap level done

analytic check agrees
naphthalene+CN+ethynyl

C13H7N

Cheap level done

analytic check agrees
naphthalene+CN+ethynyl+

C13H7N

Cheap level done
naphthalene+CN+OCH3

C12H9NO

Cheap level done

analytic check agrees
naphthalene+CN+OCH3

C12H9NO

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CN+OCH3

C12H9NO

Cheap level done

analytic check agrees
naphthalene+CN+vinyl

C13H9N

Cheap level done

analytic check agrees
naphthalene+CN+vinyl

C13H9N

Cheap level done

analytic check agrees
naphthalene+CN+vinyl

C13H9N

Cheap level done

analytic check agrees
naphthalene+CN+vinyl

C13H9N

Cheap level done

analytic check agrees
naphthalene+CN+vinyl

C13H9N

Cheap level done

analytic check agrees
naphthalene+CN+vinyl

C13H9N

Cheap level done

analytic check agrees
naphthalene+CN+vinyl+

C13H9N

Cheap level done
naphthalene+CONH2+SH

C11H9NOS

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CONH2+SH

C11H9NOS

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CONH2+SH

C11H9NOS

Cheap level done

analytic check agrees
naphthalene+CONH2+SH

C11H9NOS

Cheap level done

analytic check agrees
naphthalene+COOH+SH

C11H8O2S

Cheap level done

analytic check agrees
naphthalene+COOH+SH

C11H8O2S

Cheap level done

analytic check agrees
naphthalene+COOH+SH

C11H8O2S

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+F+CONH2

C11H8FNO

Cheap level done

analytic check agrees
naphthalene+F+CONH2

C11H8FNO

Cheap level done

analytic check agrees
naphthalene+F+CONH2

C11H8FNO

Cheap level done

analytic check agrees
naphthalene+F+COOH

C11H7FO2

Cheap level done

analytic check agrees
naphthalene+F+COOH

C11H7FO2

Cheap level done

analytic check agrees
naphthalene+F+NO2

C10H6FNO2

Cheap level done

analytic check agrees
naphthalene+F+NO2

C10H6FNO2

Cheap level done

analytic check agrees
naphthalene+NH2+COOH

C11H9NO2

Cheap level done

analytic check agrees
naphthalene+NH2+COOH

C11H9NO2

Cheap level done

analytic check agrees
naphthalene+NH2+COOH

C11H9NO2

Cheap level done

analytic check agrees
naphthalene+NH2+COOH

C11H9NO2

Cheap level done

analytic check agrees
naphthalene+NH2+COOH

C11H9NO2

Cheap level done

analytic check agrees
naphthalene+NH2+COOH

C11H9NO2

Cheap level done

analytic check agrees
naphthalene+NH2+COOH

C11H9NO2

Cheap level done

analytic check agrees
naphthalene+NH2+COOH+

C11H9NO2

Cheap level done
naphthalene+NH2+NO2

C10H8N2O2

Cheap level done

analytic check agrees
naphthalene+NO2+SH

C10H7NO2S

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+NO2+SH

C10H7NO2S

Cheap level done

analytic check agrees
naphthalene+OCH3+ethynyl

C13H10O

Cheap level done

analytic check agrees
naphthalene+OCH3+ethynyl

C13H10O

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+OCH3+ethynyl

C13H10O

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+OCH3+ethynyl

C13H10O

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+OCH3+OCH3

C12H12O2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+OCH3+OCH3

C12H12O2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+OCH3+OCH3

C12H12O2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+OCH3+OCH3

C12H12O2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+OCH3+OCH3

C12H12O2

Cheap level done

analytic check agrees
naphthalene+OCH3+vinyl

C13H12O

Cheap level done

analytic check agrees
naphthalene+OCH3+vinyl

C13H12O

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+OCH3+vinyl

C13H12O

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+OCH3+vinyl

C13H12O

Cheap level done

analytic check agrees
naphthalene+OCH3+vinyl+

C13H12O

Cheap level done
naphthalene+OH+CONH2

C11H9NO2

Cheap level done

analytic check agrees
naphthalene+OH+CONH2

C11H9NO2

Cheap level done

analytic check agrees
naphthalene+OH+CONH2

C11H9NO2

Cheap level done

analytic check agrees
naphthalene+OH+CONH2

C11H9NO2

Cheap level done

analytic check agrees
naphthalene+OH+CONH2

C11H9NO2

Cheap level done

analytic check agrees
naphthalene+OH+COOH

C11H8O3

Cheap level done

analytic check agrees
naphthalene+OH+COOH

C11H8O3

Cheap level done

analytic check agrees
naphthalene+OH+COOH

C11H8O3

Cheap level done

analytic check agrees
naphthalene+OH+COOH

C11H8O3

Cheap level done

analytic check agrees
naphthalene+OH+NO2

C10H7NO3

Cheap level done

analytic check agrees
naphthalene+vinyl+CHO

C13H10O

Cheap level done

analytic check agrees
naphthalene+vinyl+ethynyl

C14H10

Cheap level done

analytic check agrees
naphthalene+vinyl+ethynyl

C14H10

Cheap level done

analytic check agrees
naphthalene+vinyl+ethynyl

C14H10

Cheap level done

analytic check agrees
naphthalene+vinyl+ethynyl

C14H10

Cheap level done

analytic check agrees
naphthalene+vinyl+ethynyl

C14H10

Cheap level done

analytic check agrees
naphthalene+vinyl+ethynyl

C14H10

Cheap level done

analytic check agrees
naphthalene+vinyl+ethynyl

C14H10

Cheap level done

analytic check agrees
naphthalene+vinyl+vinyl

C14H12

Cheap level done

analytic check agrees
naphthalene+vinyl+vinyl

C14H12

Cheap level done

analytic check agrees
naphthalene+vinyl+vinyl

C14H12

Cheap level done

analytic check agrees
naphthalene+vinyl+vinyl

C14H12

Cheap level done

imaginary mode, second route pending · finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
phenanthrene

C14H10

Cheap level done

analytic check agrees
phenanthrene+

C14H10

Cheap level done
phenanthridine

C13H9N

Cheap level done

analytic check agrees
phenazine

C12H8N2

Cheap level done

analytic check agrees
pyridine+CF3+CF3

C7H3F6N

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
quinoline+CF3

C10H6F3N

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
quinoline+CF3

C10H6F3N

Cheap level done

analytic check agrees
quinoline+CF3+

C10H6F3N

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
stilbene_E

C14H12

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
1-aminoanthracene

C14H11N

Cheap level done

analytic check agrees
1,8-naphthalimide-free_diimide_model_1,8-naphthalic_anhydride

C12H6O3

Cheap level done

analytic check agrees
9-methylanthracene

C15H12

Cheap level done

imaginary mode confirmed · finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
acenaphthylene+CONH2

C13H9NO

Cheap level done

analytic check agrees
acenaphthylene+COOH

C13H8O2

Cheap level done

analytic check agrees
acenaphthylene+COOH

C13H8O2

Cheap level done

analytic check agrees
acridine+Cl

C13H8ClN

Cheap level done

analytic check agrees
acridine+NH2

C13H10N2

Cheap level done

analytic check agrees
anthracene+CH3

C15H12

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
anthracene+F

C14H9F

Cheap level done

analytic check agrees
anthracene+F

C14H9F

Cheap level done

analytic check agrees
anthracene+F

C14H9F

Cheap level done

analytic check agrees
anthracene+F+

C14H9F

Cheap level done
biphenyl+CONH2

C13H11NO

Cheap level done

analytic check agrees
biphenyl+CONH2

C13H11NO

Cheap level done

analytic check agrees
biphenyl+CONH2

C13H11NO

Cheap level done

analytic check agrees
biphenyl+COOH

C13H10O2

Cheap level done
biphenyl+COOH

C13H10O2

Cheap level done
biphenyl+COOH

C13H10O2

Cheap level done
biphenyl+NO2

C12H9NO2

Cheap level done

analytic check agrees
biphenyl+NO2

C12H9NO2

Cheap level done

analytic check agrees
biphenylene+NO2

C12H7NO2

Cheap level done

analytic check agrees
carbazole+CHO

C13H9NO

Cheap level done

analytic check agrees
carbazole+CHO

C13H9NO

Cheap level done
carbazole+CN

C13H8N2

Cheap level done

analytic check agrees
carbazole+CN

C13H8N2

Cheap level done

analytic check agrees
carbazole+CN

C13H8N2

Cheap level done
carbazole+CN

C13H8N2

Cheap level done
carbazole+ethynyl

C14H9N

Cheap level done
carbazole+vinyl

C14H11N

Cheap level done

imaginary mode confirmed · finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
carbazole+vinyl

C14H11N

Cheap level done

analytic check agrees
dibenzofuran+CHO

C13H8O2

Cheap level done

analytic check agrees
dibenzofuran+CHO

C13H8O2

Cheap level done

analytic check agrees
dibenzofuran+CN

C13H7NO

Cheap level done

analytic check agrees
dibenzofuran+CN

C13H7NO

Cheap level done
dibenzofuran+CN

C13H7NO

Cheap level done
dibenzofuran+CN

C13H7NO

Cheap level done
dibenzofuran+ethynyl

C14H8O

Cheap level done
dibenzofuran+vinyl

C14H10O

Cheap level done

analytic check agrees
dibenzothiophene+CHO

C13H8OS

Cheap level done

analytic check agrees
dibenzothiophene+CHO

C13H8OS

Cheap level done

analytic check agrees
dibenzothiophene+CHO

C13H8OS

Cheap level done
dibenzothiophene+CN

C13H7NS

Cheap level done

analytic check agrees
dibenzothiophene+CN

C13H7NS

Cheap level done
dibenzothiophene+CN

C13H7NS

Cheap level done
dibenzothiophene+CN

C13H7NS

Cheap level done
dibenzothiophene+vinyl

C14H10S

Cheap level done

analytic check agrees
fluorene+CN

C14H9N

Cheap level done

analytic check agrees
fluorene+ethynyl

C15H10

Cheap level done

analytic check agrees
fluorene+OCH3

C14H12O

Cheap level done

analytic check agrees
fluorene+vinyl

C15H12

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CF3+SH

C11H7F3S

Cheap level done

analytic check agrees
naphthalene+CF3+SH

C11H7F3S

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CH3+CF3

C12H9F3

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CH3+CF3

C12H9F3

Cheap level done

imaginary mode, second route pending · finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CH3+CF3

C12H9F3

Cheap level done

analytic check agrees
naphthalene+CH3+CF3

C12H9F3

Cheap level done

analytic check agrees
naphthalene+CHO+CONH2

C12H9NO2

Cheap level done

analytic check agrees
naphthalene+CHO+CONH2

C12H9NO2

Cheap level done

analytic check agrees
naphthalene+CHO+CONH2

C12H9NO2

Cheap level done

analytic check agrees
naphthalene+CHO+CONH2

C12H9NO2

Cheap level done

analytic check agrees
naphthalene+CHO+CONH2

C12H9NO2

Cheap level done

analytic check agrees
naphthalene+CHO+CONH2

C12H9NO2

Cheap level done

analytic check agrees
naphthalene+CHO+CONH2

C12H9NO2

Cheap level done

analytic check agrees
naphthalene+CHO+COOH

C12H8O3

Cheap level done

analytic check agrees
naphthalene+CHO+COOH

C12H8O3

Cheap level done

analytic check agrees
naphthalene+CHO+COOH

C12H8O3

Cheap level done

analytic check agrees
naphthalene+CHO+COOH

C12H8O3

Cheap level done

analytic check agrees
naphthalene+CHO+COOH

C12H8O3

Cheap level done

analytic check agrees
naphthalene+CHO+COOH

C12H8O3

Cheap level done

analytic check agrees
naphthalene+CHO+COOH

C12H8O3

Cheap level done

analytic check agrees
naphthalene+CHO+COOH

C12H8O3

Cheap level done

analytic check agrees
naphthalene+CHO+COOH+

C12H8O3

Cheap level done
naphthalene+CHO+NO2

C11H7NO3

Cheap level done

analytic check agrees
naphthalene+Cl+CF3

C11H6ClF3

Cheap level done

analytic check agrees
naphthalene+CN+CONH2

C12H8N2O

Cheap level done

analytic check agrees
naphthalene+CN+CONH2

C12H8N2O

Cheap level done

analytic check agrees
naphthalene+CN+CONH2

C12H8N2O

Cheap level done

analytic check agrees
naphthalene+CN+CONH2

C12H8N2O

Cheap level done

analytic check agrees
naphthalene+CN+CONH2

C12H8N2O

Cheap level done

analytic check agrees
naphthalene+CN+COOH

C12H7NO2

Cheap level done

analytic check agrees
naphthalene+CN+COOH

C12H7NO2

Cheap level done

analytic check agrees
naphthalene+CN+NO2

C11H6N2O2

Cheap level done

analytic check agrees
naphthalene+CN+NO2

C11H6N2O2

Cheap level done

analytic check agrees
naphthalene+COOH+ethynyl

C13H8O2

Cheap level done

analytic check agrees
naphthalene+COOH+ethynyl

C13H8O2

Cheap level done

analytic check agrees
naphthalene+COOH+ethynyl

C13H8O2

Cheap level done

analytic check agrees
naphthalene+COOH+ethynyl

C13H8O2

Cheap level done

analytic check agrees
naphthalene+COOH+ethynyl

C13H8O2

Cheap level done

analytic check agrees
naphthalene+COOH+OCH3

C12H10O3

Cheap level done

analytic check agrees
naphthalene+COOH+OCH3

C12H10O3

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+COOH+OCH3

C12H10O3

Cheap level done

analytic check agrees
naphthalene+COOH+OCH3

C12H10O3

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+COOH+OCH3

C12H10O3

Cheap level done

analytic check agrees
naphthalene+COOH+vinyl

C13H10O2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+COOH+vinyl

C13H10O2

Cheap level done

analytic check agrees
naphthalene+COOH+vinyl

C13H10O2

Cheap level done

analytic check agrees
naphthalene+ethynyl+CONH2

C13H9NO

Cheap level done

analytic check agrees
naphthalene+ethynyl+CONH2

C13H9NO

Cheap level done

analytic check agrees
naphthalene+ethynyl+CONH2

C13H9NO

Cheap level done

analytic check agrees
naphthalene+F+CF3

C11H6F4

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+NH2+CF3

C11H8F3N

Cheap level done

analytic check agrees
naphthalene+NH2+CF3

C11H8F3N

Cheap level done

analytic check agrees
naphthalene+NH2+CF3

C11H8F3N

Cheap level done

analytic check agrees
naphthalene+NH2+CF3

C11H8F3N

Cheap level done

analytic check agrees
naphthalene+NO2+ethynyl

C12H7NO2

Cheap level done

analytic check agrees
naphthalene+NO2+ethynyl

C12H7NO2

Cheap level done

analytic check agrees
naphthalene+NO2+vinyl

C12H9NO2

Cheap level done

analytic check agrees
naphthalene+NO2+vinyl

C12H9NO2

Cheap level done

analytic check agrees
naphthalene+OCH3+CONH2

C12H11NO2

Cheap level done

analytic check agrees
naphthalene+OCH3+CONH2

C12H11NO2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+OCH3+CONH2

C12H11NO2

Cheap level done

analytic check agrees
naphthalene+OCH3+CONH2

C12H11NO2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+OCH3+CONH2

C12H11NO2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+OCH3+NO2

C11H9NO3

Cheap level done

analytic check agrees
naphthalene+OCH3+NO2

C11H9NO3

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+OCH3+NO2

C11H9NO3

Cheap level done

analytic check agrees
naphthalene+OCH3+NO2

C11H9NO3

Cheap level done

analytic check agrees
naphthalene+OCH3+NO2

C11H9NO3

Cheap level done

analytic check agrees
naphthalene+OCH3+NO2

C11H9NO3

Cheap level done

imaginary mode, second route pending · analytic check agrees
naphthalene+OH+CF3

C11H7F3O

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+vinyl+CONH2

C13H11NO

Cheap level done

analytic check agrees
naphthalene+vinyl+CONH2

C13H11NO

Cheap level done

analytic check agrees
naphthalene+vinyl+CONH2

C13H11NO

Cheap level done

analytic check agrees
phenanthrene+CH3

C15H12

Cheap level done

finite-difference Hessian was noisy → release uses the analytic Hessian · imaginary mode healed by the analytic Hessian
phenanthrene+Cl

C14H9Cl

Cheap level done

analytic check agrees
phenanthrene+Cl

C14H9Cl

Cheap level done

imaginary mode confirmed · analytic check agrees
phenanthrene+Cl+

C14H9Cl

Cheap level done

analytic check agrees
phenanthrene+F

C14H9F

Cheap level done

analytic check agrees
phenanthrene+SH

C14H10S

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
phenanthridine+CH3

C14H11N

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
phenanthridine+CH3

C14H11N

Cheap level done

finite-difference Hessian was noisy → release uses the analytic Hessian · imaginary mode healed by the analytic Hessian
phenanthridine+CH3

C14H11N

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
phenanthridine+CH3

C14H11N

Cheap level done

analytic check agrees
phenanthridine+CH3

C14H11N

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
phenanthridine+CH3

C14H11N

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
phenanthridine+Cl

C13H8ClN

Cheap level done

analytic check agrees
phenanthridine+Cl

C13H8ClN

Cheap level done

analytic check agrees
phenanthridine+Cl

C13H8ClN

Cheap level done

analytic check agrees
phenanthridine+F

C13H8FN

Cheap level done

analytic check agrees
phenanthridine+NH2

C13H10N2

Cheap level done

analytic check agrees
phenanthridine+OH

C13H9NO

Cheap level done

analytic check agrees
phenanthridine+SH

C13H9NS

Cheap level done

analytic check agrees
phenazine+Cl

C12H7ClN2

Cheap level done

analytic check agrees
phenazine+Cl

C12H7ClN2

Cheap level done

analytic check agrees
phenazine+OH

C12H8N2O

Cheap level done

analytic check agrees
acenaphthylene+CF3

C13H7F3

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
acridine+CN

C14H8N2

Cheap level done

analytic check agrees
acridine+CN

C14H8N2

Cheap level done

analytic check agrees
acridine+ethynyl

C15H9N

Cheap level done

analytic check agrees
acridine+OCH3

C14H11NO

Cheap level done

analytic check agrees
acridine+OCH3

C14H11NO

Cheap level done

analytic check agrees
acridine+vinyl

C15H11N

Cheap level done

analytic check agrees
anthracene+ethynyl

C16H10

Cheap level done

analytic check agrees
anthracene+ethynyl

C16H10

Cheap level done

analytic check agrees
anthracene+OCH3

C15H12O

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
anthracene+OCH3+

C15H12O

Cheap level done

imaginary mode, second route pending
aza-fluoranthene-1

C15H9N

Cheap level done
aza-fluoranthene-2

C15H9N

Cheap level done
aza-fluoranthene-3

C15H9N

Cheap level done
aza-fluoranthene-4

C15H9N

Cheap level done
aza-fluoranthene-5

C15H9N

Cheap level done
aza-pyrene-1

C15H9N

Cheap level done
aza-pyrene-2

C15H9N

Cheap level done
aza-pyrene-3

C15H9N

Cheap level done
biphenylene+CF3

C13H7F3

Cheap level done

analytic check agrees
carbazole+CONH2

C13H10N2O

Cheap level done

analytic check agrees
carbazole+COOH

C13H9NO2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
carbazole+COOH

C13H9NO2

Cheap level done

analytic check agrees
dibenzofuran+CONH2

C13H9NO2

Cheap level done
dibenzofuran+NO2

C12H7NO3

Cheap level done

analytic check agrees
dibenzofuran+NO2

C12H7NO3

Cheap level done

analytic check agrees
dibenzofuran+NO2

C12H7NO3

Cheap level done

analytic check agrees
dibenzothiophene+CONH2

C13H9NOS

Cheap level done
dibenzothiophene+COOH

C13H8O2S

Cheap level done

analytic check agrees
dibenzothiophene+NO2

C12H7NO2S

Cheap level done
dibenzothiophene+NO2

C12H7NO2S

Cheap level done
fluoranthene

C16H10

Cheap level done

analytic check agrees
fluoranthene+

C16H10

Cheap level done
fluorene+CONH2

C14H11NO

Cheap level done

analytic check agrees
fluorene+COOH

C14H10O2

Cheap level done

analytic check agrees
fluorene+NO2

C13H9NO2

Cheap level done

imaginary mode confirmed · analytic check agrees
fluorene+NO2

C13H9NO2

Cheap level done

analytic check agrees
naphthalene+CF3+ethynyl

C13H7F3

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CF3+ethynyl

C13H7F3

Cheap level done

analytic check agrees
naphthalene+CF3+vinyl

C13H9F3

Cheap level done

analytic check agrees
naphthalene+CF3+vinyl

C13H9F3

Cheap level done

analytic check agrees
naphthalene+CHO+CF3

C12H7F3O

Cheap level done

analytic check agrees
naphthalene+CHO+CF3

C12H7F3O

Cheap level done

analytic check agrees
naphthalene+CHO+CF3

C12H7F3O

Cheap level done

analytic check agrees
naphthalene+CHO+CF3

C12H7F3O

Cheap level done

analytic check agrees
naphthalene+CONH2+CONH2

C12H10N2O2

Cheap level done

analytic check agrees
naphthalene+CONH2+CONH2

C12H10N2O2

Cheap level done

analytic check agrees
naphthalene+CONH2+CONH2

C12H10N2O2

Cheap level done

analytic check agrees
naphthalene+CONH2+CONH2

C12H10N2O2

Cheap level done

analytic check agrees
naphthalene+COOH+CONH2

C12H9NO3

Cheap level done

analytic check agrees
naphthalene+COOH+CONH2

C12H9NO3

Cheap level done

analytic check agrees
naphthalene+COOH+CONH2

C12H9NO3

Cheap level done

analytic check agrees
naphthalene+COOH+CONH2

C12H9NO3

Cheap level done

analytic check agrees
naphthalene+COOH+CONH2

C12H9NO3

Cheap level done

analytic check agrees
naphthalene+COOH+COOH

C12H8O4

Cheap level done

analytic check agrees
naphthalene+COOH+COOH

C12H8O4

Cheap level done

analytic check agrees
naphthalene+COOH+NO2

C11H7NO4

Cheap level done

analytic check agrees
naphthalene+COOH+NO2

C11H7NO4

Cheap level done

analytic check agrees
naphthalene+COOH+NO2

C11H7NO4

Cheap level done

analytic check agrees
naphthalene+COOH+NO2

C11H7NO4

Cheap level done

analytic check agrees
naphthalene+COOH+NO2

C11H7NO4

Cheap level done

analytic check agrees
naphthalene+COOH+NO2

C11H7NO4

Cheap level done

analytic check agrees
naphthalene+NO2+CONH2

C11H8N2O3

Cheap level done

analytic check agrees
naphthalene+NO2+NO2

C10H6N2O4

Cheap level done

analytic check agrees
naphthalene+OCH3+CF3

C12H9F3O

Cheap level done

analytic check agrees
naphthalene+OCH3+CF3

C12H9F3O

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+OCH3+CF3

C12H9F3O

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+OCH3+CF3

C12H9F3O

Cheap level done

analytic check agrees
naphthalene+OCH3+CF3

C12H9F3O

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+OCH3+CF3

C12H9F3O

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
phenanthrene+CHO

C15H10O

Cheap level done

analytic check agrees
phenanthrene+CN

C15H9N

Cheap level done

analytic check agrees
phenanthrene+CN

C15H9N

Cheap level done

analytic check agrees
phenanthrene+vinyl

C16H12

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
phenanthridine+CHO

C14H9NO

Cheap level done

analytic check agrees
phenanthridine+CHO

C14H9NO

Cheap level done

analytic check agrees
phenanthridine+CHO

C14H9NO

Cheap level done

analytic check agrees
phenanthridine+CHO

C14H9NO

Cheap level done

analytic check agrees
phenanthridine+CN

C14H8N2

Cheap level done

analytic check agrees
phenanthridine+CN

C14H8N2

Cheap level done

analytic check agrees
phenanthridine+CN

C14H8N2

Cheap level done

analytic check agrees
phenanthridine+CN

C14H8N2

Cheap level done

analytic check agrees
phenanthridine+CN

C14H8N2

Cheap level done

analytic check agrees
phenanthridine+ethynyl

C15H9N

Cheap level done

analytic check agrees
phenanthridine+ethynyl

C15H9N

Cheap level done

analytic check agrees
phenanthridine+vinyl

C15H11N

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
phenanthridine+vinyl

C15H11N

Cheap level done

analytic check agrees
phenanthridine+vinyl

C15H11N

Cheap level done

analytic check agrees
phenanthridine+vinyl

C15H11N

Cheap level done

analytic check agrees
phenazine+CHO

C13H8N2O

Cheap level done

analytic check agrees
phenazine+CHO

C13H8N2O

Cheap level done

analytic check agrees
phenazine+ethynyl

C14H8N2

Cheap level done

analytic check agrees
phenazine+vinyl

C14H10N2

Cheap level done

imaginary mode confirmed · finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
pyrene

C16H10

Cheap level done

analytic check agrees
pyrene+

C16H10

Cheap level done
acridine+CONH2

C14H10N2O

Cheap level done

analytic check agrees
acridine+COOH

C14H9NO2

Cheap level done

analytic check agrees
acridine+NO2

C13H8N2O2

Cheap level done

analytic check agrees
anthracene+CONH2

C15H11NO

Cheap level done

analytic check agrees
anthracene+COOH

C15H10O2

Cheap level done

analytic check agrees
anthracene+COOH+

C15H10O2

Cheap level done
anthracene+NO2

C14H9NO2

Cheap level done

imaginary mode confirmed · analytic check agrees
anthracene+NO2+

C14H9NO2

Cheap level done
aza-fluoranthene-1+CH3

C16H11N

Cheap level done
aza-fluoranthene-2+SH

C15H9NS

Cheap level done
aza-fluoranthene-4+SH

C15H9NS

Cheap level done
aza-fluoranthene-5+CH3

C16H11N

Cheap level done
aza-pyrene-1+CH3

C16H11N

Cheap level done

imaginary mode, second route pending
aza-pyrene-2+OH

C15H9NO

Cheap level done
aza-pyrene-3+SH

C15H9NS

Cheap level done
carbazole+CF3

C13H8F3N

Cheap level done

imaginary mode confirmed · finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
carbazole+CF3

C13H8F3N

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
dibenzofuran+CF3

C13H7F3O

Cheap level done

analytic check agrees
dibenzothiophene+CF3

C13H7F3S

Cheap level done

analytic check agrees
fluoranthene+CH3

C17H12

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
fluoranthene+CH3

C17H12

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
fluoranthene+CH3

C17H12

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
fluoranthene+CH3

C17H12

Cheap level done

imaginary mode, second route pending
fluoranthene+CH3

C17H12

Cheap level done
fluoranthene+CH3+

C17H12

Cheap level done

imaginary mode, second route pending
fluoranthene+Cl

C16H9Cl

Cheap level done

analytic check agrees
fluoranthene+Cl

C16H9Cl

Cheap level done
fluoranthene+Cl

C16H9Cl

Cheap level done
fluoranthene+Cl

C16H9Cl

Cheap level done
fluoranthene+Cl

C16H9Cl

Cheap level done
fluoranthene+Cl+

C16H9Cl

Cheap level done
fluoranthene+NH2

C16H11N

Cheap level done

analytic check agrees
fluoranthene+NH2

C16H11N

Cheap level done

analytic check agrees
fluoranthene+NH2

C16H11N

Cheap level done
fluoranthene+NH2

C16H11N

Cheap level done
fluoranthene+NH2

C16H11N

Cheap level done
fluoranthene+OH

C16H10O

Cheap level done

analytic check agrees
fluoranthene+OH

C16H10O

Cheap level done
fluoranthene+OH

C16H10O

Cheap level done
fluoranthene+OH

C16H10O

Cheap level done
fluoranthene+OH

C16H10O

Cheap level done
fluoranthene+SH

C16H10S

Cheap level done

analytic check agrees
fluoranthene+SH

C16H10S

Cheap level done
fluoranthene+SH

C16H10S

Cheap level done
fluoranthene+SH

C16H10S

Cheap level done
fluoranthene+SH

C16H10S

Cheap level done
fluorene+CF3

C14H9F3

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
fluorene+CF3

C14H9F3

Cheap level done

finite-difference Hessian was noisy → release uses the analytic Hessian · imaginary mode healed by the analytic Hessian
naphthalene+CF3+CONH2

C12H8F3NO

Cheap level done

analytic check agrees
naphthalene+CF3+CONH2

C12H8F3NO

Cheap level done

analytic check agrees
naphthalene+COOH+CF3

C12H7F3O2

Cheap level done

analytic check agrees
naphthalene+NO2+CF3

C11H6F3NO2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+NO2+CF3

C11H6F3NO2

Cheap level done

analytic check agrees
naphthalene+NO2+CF3

C11H6F3NO2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+NO2+CF3

C11H6F3NO2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+NO2+CF3

C11H6F3NO2

Cheap level done

analytic check agrees
naphthalene+NO2+CF3

C11H6F3NO2

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+NO2+CF3+

C11H6F3NO2

Cheap level done
phenanthrene+CONH2

C15H11NO

Cheap level done

analytic check agrees
phenanthrene+CONH2

C15H11NO

Cheap level done

analytic check agrees
phenanthrene+CONH2+

C15H11NO

Cheap level done

analytic check agrees
phenanthrene+NO2

C14H9NO2

Cheap level done

analytic check agrees
phenanthrene+NO2

C14H9NO2

Cheap level done

imaginary mode confirmed · analytic check agrees
phenanthrene+NO2+

C14H9NO2

Cheap level done
phenanthridine+CONH2

C14H10N2O

Cheap level done

analytic check agrees
phenanthridine+COOH

C14H9NO2

Cheap level done

analytic check agrees
phenanthridine+COOH

C14H9NO2

Cheap level done

analytic check agrees
phenanthridine+COOH

C14H9NO2

Cheap level done

analytic check agrees
phenanthridine+NO2

C13H8N2O2

Cheap level done

analytic check agrees
phenanthridine+NO2

C13H8N2O2

Cheap level done

imaginary mode confirmed · analytic check agrees
phenazine+COOH

C13H8N2O2

Cheap level done

analytic check agrees
pyrene+CH3

C17H12

Cheap level done

finite-difference Hessian was noisy → release uses the analytic Hessian · imaginary mode healed by the analytic Hessian
pyrene+CH3

C17H12

Cheap level done
pyrene+CH3

C17H12

Cheap level done
pyrene+Cl

C16H9Cl

Cheap level done
pyrene+Cl

C16H9Cl

Cheap level done
pyrene+Cl

C16H9Cl

Cheap level done
pyrene+F

C16H9F

Cheap level done
pyrene+NH2

C16H11N

Cheap level done
pyrene+NH2

C16H11N

Cheap level done
pyrene+NH2

C16H11N

Cheap level done
pyrene+OH

C16H10O

Cheap level done

analytic check agrees
pyrene+OH

C16H10O

Cheap level done
pyrene+OH

C16H10O

Cheap level done
pyrene+OH+

C16H10O

Cheap level done
pyrene+SH

C16H10S

Cheap level done
pyrene+SH

C16H10S

Cheap level done
pyrene+SH

C16H10S

Cheap level done
acridine+CF3

C14H8F3N

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
aza-fluoranthene-1+CN

C16H8N2

Cheap level done
aza-fluoranthene-1+OCH3

C16H11NO

Cheap level done
aza-fluoranthene-2+CHO

C16H9NO

Cheap level done
aza-fluoranthene-3+CN

C16H8N2

Cheap level done
aza-fluoranthene-3+ethynyl

C17H9N

Cheap level done
aza-fluoranthene-5+CN

C16H8N2

Cheap level done
aza-pyrene-1+CHO

C16H9NO

Cheap level done
aza-pyrene-1+OCH3

C16H11NO

Cheap level done
aza-pyrene-2+ethynyl

C17H9N

Cheap level done
aza-pyrene-3+CHO

C16H9NO

Cheap level done
aza-pyrene-3+OCH3

C16H11NO

Cheap level done
fluoranthene+CHO

C17H10O

Cheap level done
fluoranthene+CHO

C17H10O

Cheap level done
fluoranthene+CHO

C17H10O

Cheap level done
fluoranthene+CN

C17H9N

Cheap level done

analytic check agrees
fluoranthene+CN

C17H9N

Cheap level done

analytic check agrees
fluoranthene+CN

C17H9N

Cheap level done

analytic check agrees
fluoranthene+CN

C17H9N

Cheap level done
fluoranthene+CN

C17H9N

Cheap level done
fluoranthene+CN+

C17H9N

Cheap level done
fluoranthene+ethynyl

C18H10

Cheap level done

analytic check agrees
fluoranthene+ethynyl

C18H10

Cheap level done

analytic check agrees
fluoranthene+ethynyl

C18H10

Cheap level done
fluoranthene+ethynyl

C18H10

Cheap level done
fluoranthene+OCH3

C17H12O

Cheap level done

analytic check agrees
fluoranthene+OCH3

C17H12O

Cheap level done
fluoranthene+OCH3

C17H12O

Cheap level done
fluoranthene+OCH3

C17H12O

Cheap level done
fluoranthene+vinyl

C18H12

Cheap level done

analytic check agrees
naphthalene+CF3+CF3

C12H6F6

Cheap level done

analytic check agrees
naphthalene+CF3+CF3

C12H6F6

Cheap level done

analytic check agrees
naphthalene+CF3+CF3

C12H6F6

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CF3+CF3

C12H6F6

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CF3+CF3

C12H6F6

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
naphthalene+CF3+CF3

C12H6F6

Cheap level done

analytic check agrees
phenanthrene+CF3

C15H9F3

Cheap level done

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹)
phenanthrene+CF3

C15H9F3

Cheap level done

analytic check agrees
phenanthrene+CF3+

C15H9F3

Cheap level done
phenanthridine+CF3

C14H8F3N

Cheap level done

imaginary mode confirmed · analytic check agrees
phenanthridine+CF3

C14H8F3N

Cheap level done

analytic check agrees
phenanthridine+CF3

C14H8F3N

Cheap level done

analytic check agrees
pyrene+CHO

C17H10O

Cheap level done

analytic check agrees
pyrene+CHO

C17H10O

Cheap level done
pyrene+CN

C17H9N

Cheap level done
pyrene+CN

C17H9N

Cheap level done
pyrene+CN

C17H9N

Cheap level done
pyrene+OCH3

C17H12O

Cheap level done

analytic check agrees
pyrene+OCH3

C17H12O

Cheap level done
pyrene+OCH3+

C17H12O

Cheap level done
pyrene+vinyl

C18H12

Cheap level done

imaginary mode confirmed · analytic check agrees
pyrene+vinyl

C18H12

Cheap level done
pyrene+vinyl

C18H12

Cheap level done
pyrene+vinyl+

C18H12

Cheap level done

imaginary mode, second route pending
aza-fluoranthene-3+NO2

C15H8N2O2

Cheap level done
aza-fluoranthene-5+NO2

C15H8N2O2

Cheap level done
aza-pyrene-2+NO2

C15H8N2O2

Cheap level done
fluoranthene+CONH2

C17H11NO

Cheap level done

analytic check agrees
fluoranthene+CONH2

C17H11NO

Cheap level done
fluoranthene+CONH2

C17H11NO

Cheap level done
fluoranthene+CONH2

C17H11NO

Cheap level done
fluoranthene+CONH2

C17H11NO

Cheap level done
fluoranthene+CONH2+

C17H11NO

Cheap level done

analytic check agrees
fluoranthene+COOH

C17H10O2

Cheap level done

analytic check agrees
pyrene+CONH2

C17H11NO

Cheap level done
pyrene+CONH2

C17H11NO

Cheap level done
pyrene+CONH2

C17H11NO

Cheap level done
pyrene+COOH

C17H10O2

Cheap level done

analytic check agrees
pyrene+NO2

C16H9NO2

Cheap level done

analytic check agrees
pyrene+NO2+

C16H9NO2

Cheap level done
aza-fluoranthene-4+CF3

C16H8F3N

Cheap level done
benzo[a]pyrene

C20H12

Cheap level done
benzo[e]pyrene

C20H12

Cheap level done
benzo[k]fluoranthene

C20H12

Cheap level done
fluoranthene+CF3

C17H9F3

Cheap level done

analytic check agrees
fluoranthene+CF3

C17H9F3

Cheap level done

analytic check agrees
perylene

C20H12

Cheap level done
pyrene+CF3

C17H9F3

Cheap level done

analytic check agrees
benzo[a]pyrene+CH3

C21H14

Cheap level done
benzo[a]pyrene+SH

C20H12S

Cheap level done
benzo[e]pyrene+CH3

C21H14

Cheap level done
benzo[k]fluoranthene+SH

C20H12S

Cheap level done
perylene+OH

C20H12O

Cheap level done
benzo[a]pyrene+CHO

C21H12O

Cheap level done
benzo[a]pyrene+OCH3

C21H14O

Cheap level done
benzo[e]pyrene+CN

C21H11N

Cheap level done
benzo[e]pyrene+ethynyl

C22H12

Cheap level done

imaginary mode, second route pending
benzo[k]fluoranthene+CHO

C21H12O

Cheap level done
benzo[k]fluoranthene+OCH3

C21H14O

Cheap level done
dibenz[a,h]anthracene

C22H14

Cheap level done
perylene+CN

C21H11N

Cheap level done
perylene+ethynyl

C22H12

Cheap level done
picene

C22H14

Cheap level done
benzo[e]pyrene+NO2

C20H11NO2

Cheap level done
dibenz[a,h]anthracene+CH3

C23H16

Cheap level done
perylene+NO2

C20H11NO2

Cheap level done
picene+CH3

C23H16

Cheap level done
benzo[k]fluoranthene+CF3

C21H11F3

Cheap level done
dibenz[a,h]anthracene+CHO

C23H14O

Cheap level done
dibenz[a,h]anthracene+CN

C23H13N

Cheap level done
dibenz[a,h]anthracene+OCH3

C23H16O

Cheap level done
picene+CN

C23H13N

Cheap level done
picene+OCH3

C23H16O

Cheap level done
picene+NO2

C22H13NO2

Cheap level done

imaginary mode, second route pending