1 CenterforTheoreticalSciencesandCenterforQuantumScienceandEngineering,NationalTaiwanUniversity,Taipei10617,Taiwan DepartmentofPhysics,NationalTaiwanUniversity,Taipei10617,Taiwan Chen-WeiTsai, Yu-ChuanSu, Guan-DeLi, andJeng-DaChai Supplementarymaterialto:

Supplementary material to: Assessment of density functional methods with correct asymptotic behavior

Chen-Wei Tsai,

Yu-Chuan Su,

Guan-De Li,

and Jeng-Da Chai

1

Department of Physics, National Taiwan University, Taipei 10617, Taiwan

2

Center for Theoretical Sciences and Center for Quantum Science and Engineering, National Taiwan University, Taipei 10617, Taiwan

⇤

Author to whom correspondence should be addressed. Electronic mail: jdchai@phys.ntu.edu.tw.

TABLE I: Reference values (in eV) for the IP131^a, EA131^b, FG131^b, and AE113 databases. For the CCSD(T) calculations, the correlation energies in the basis- set limit are extrapolated from calculations using the aug-cc-pVTZ and aug-cc- pVQZ basis sets. The reference atomization energies for AE113 are calculated without the zero-point energy correction. All the databases contain the 18 atoms and 113 molecules collected in IP131.

IP131 EA131 FG131 AE113

Molecule

Experimental Vertical Ionization

Potential

CCSD(T) Vertical Electron Affinity

CCSD(T) Fundamental

Gap

CCSD(T) Atomization

Energy

H (Hydrogen atom) 13.60 0.75 12.86

He (Helium atom) 24.59 -2.63 27.23

Li (Lithium atom) 5.39 0.62 4.22

Be (Beryllium atom) 9.32 -0.36 9.66

B (Boron atom) 8.30 0.25 7.99

C (Carbon atom) 11.26 1.25 9.97

N (Nitrogen atom) 14.53 -0.22 14.74

O (Oxygen atom) 13.62 1.45 12.14

F (Fluorine atom) 17.42 3.44 13.98

Ne (Neon atom) 21.57 -5.31 26.92

Na (Sodium atom) 5.14 0.54 4.14

Mg (Magnesium atom) 7.65 -0.23 7.76

Al (Aluminum atom) 5.99 0.45 5.53

Si (Silicon atom) 8.15 1.42 6.73

P (Phosphorus atom) 10.49 0.74 9.78

S (Sulfur atom) 10.36 2.10 8.23

Cl (Chlorine atom) 12.97 3.69 9.30

Ar (Argon atom) 15.76 -2.81 18.65

CH₃ (Methyl radical) 9.84 -0.07 9.86 13.32

CH₄ (Methane) 13.60 -0.62 15.06 18.19

NH (Imidogen) (3⌃ ) 13.49 0.33 13.17 3.60

NH₂ (Amino radical) 12.00 0.74 11.34 7.91

NH₃ (Ammonia) 10.82 -0.56 11.54 12.91

OH (Hydroxyl radical) 13.02 1.84 11.27 4.65

H₂O (Water) 12.62 -0.56 13.35 10.11

HF (Hydrogen fluoride) 16.12 -0.63 16.91 6.16

SiH₃(Silyl) 8.74 0.93 7.95 9.88

SiH₄(Silane) 12.30 -1.11 14.03 14.07

PH₃(Phosphine) 10.59 -1.21 11.83 10.46

H₂S (Hydrogen sulfide) 10.50 -0.49 11.00 7.94

HCl (Hydrogen chloride) 12.77 -0.52 13.36 4.65

C₂H₂ (Acetylene) 11.49 -1.90 13.43 17.49

C₂H₄ (Ethylene) 10.68 -1.87 12.57 24.38

C₂H₆ (Ethane) 11.99 -0.63 13.41 30.84

HCN (Hydrogen cyanide) 13.61 -0.48 14.31 13.51

CO (Carbon monoxide) 14.01 -1.51 15.57 11.22

HCO (Formy l radical) 9.31 0.02 9.56 12.01

H₂CO (Formaldehyde) 10.89 -0.55 11.56 16.20

CH₃OH (Methyl alcohol) 10.96 -0.55 11.67 22.22

N₂(Nitrogen diatomic) 15.58 -2.24 17.88 9.85

N₂H₄(Hydrazine) 8.98 -0.45 10.30 18.82

NO (Nitric oxide) 9.26 -0.42 10.11 6.57

O₂ (Oxygen diatomic) (3⌃g) 12.30 -0.08 12.52 5.20

H₂O₂ (Hydrogen peroxide) 11.70 -0.92 12.65 11.62

F₂(Fluorine diatomic) 15.70 0.42 15.53 1.67

CO₂(Carbon dioxide) 13.78 -0.65 14.58 16.85

P₂ (Phosphorus diatomic) 10.62 0.48 10.19 4.99

S₂(Sulfur diatomic) (3⌃g) 9.55 1.53 7.96 4.41

Cl₂ (Chlorine diatomic) 11.49 0.75 10.93 2.53

NaCl (Sodium Chloride) 9.80 0.65 8.64 4.32

SiO (Silicon monoxide) 11.61 0.03 11.60 8.25

CS (Carbon monosulfide) 11.34 -0.09 11.58 7.37

ClO (Monochlorine monoxide) 11.01 2.19 8.86 2.74

ClF (Chlorine monofluoride) 12.77 0.44 12.43 2.68

Si₂H₆(Disilane) 10.53 -0.69 11.33 23.19

CH₃Cl (Methyl chloride) 11.29 -0.51 12.01 17.08

CH₃SH (Methanethiol) 9.44 -0.50 10.01 20.50

SO₂ (Sulfur dioxide) 12.50 0.81 11.74 10.97

BF₃(Borane, trifluoro-) 15.96 -1.04 17.22 20.40

BCl₃ (Borane, trichloro-) 11.64 -0.17 12.07 14.02

AlCl₃ (Aluminum trichloride) 12.01 0.06 12.14 13.57

CF₄(Carbon tetrafluoride) 16.20 -1.33 17.85 20.80

CCl₄ (Carbon tetrachloride) 11.69 -0.46 11.97 13.59

OCS (Carbonyl sulfide) 11.19 -0.74 12.13 14.45

CS₂(Carbon disulfide) 10.09 0.01 10.19 12.00

CF₂O (Carbonic difluoride) 13.60 -2.37 16.08 18.22

SiF₄ (Silicon tetrafluoride) 16.40 -0.81 16.95 24.92

N₂O (Nitrous oxide) 12.89 -2.01 15.01 11.66

NF₃ (Nitrogen trifluoride) 13.60 -2.06 15.76 8.94

PF₃ (Phosphorus trifluoride) 12.20 -1.23 13.00 15.64

O₃ (Ozone) 12.73 1.93 11.06 6.26

F₂O (Difluorine monoxide) 13.26 -0.31 13.82 4.04

ClF₃ (Chlorine trifluoride) 13.05 1.20 11.79 5.43

C₂F₄ (Tetrafluoroethylene) 10.69 -1.65 12.45 25.54

CF₃CN (Acetonitrile, trifluoro-) 14.30 -0.96^b 15.40^b 27.77

CH₃CCH (Propyne) 10.37 -1.13 11.70 30.44

CH₂CCH₂ (Allene) 10.20 -0.56 10.83 30.40

C₃H₄ (Cyclopropene) 9.86 -1.82 11.87 29.45

C₃H₆ (Cyclopropane) 10.54 -0.65 11.64 36.91

C₃H₈ (Propane) 11.51 -0.60^b 12.72^b 43.58

CH₃CCCH₃ (2-Butyne) 9.79 -0.68^b 10.46^b 43.32

C₄H₆ (Cyclobutene) 9.43 -1.41^b 11.14^b 43.28

CH₃CH(CH₃)CH₃(Isobutane) 11.13 -0.56^b 12.28^b 56.37

C₆H₆ (Benzene) 9.25 -0.71^b 10.16^b 59.14

CH₂F₂(Methane, difluoro-) 13.27 -0.58 14.15 18.99

CHF₃ (Methane, trifluoro-) 15.50 -0.60 15.44 19.92

CH₂Cl₂ (Methylene chloride) 11.40 -0.49 12.18 16.05

CHCl₃(Chloroform) 11.50 -0.83 12.38 14.87

CH₃NO₂(Methane, nitro-) 11.29 -0.37 11.95 26.01

CH₃SiH₃ (Methyl silane) 11.60 -0.53 12.35 27.23

HCOOH (Formic acid) 11.50 -0.57 11.98 21.49

CH₃CONH₂ (Acetamide) 10.00 -0.31 10.05 37.48

C₂H₅N (Aziridine) 9.85 -0.56^b 10.44^b 31.11

C₂N₂ (Cyanogen) 13.51 -0.19 13.90 21.60

CH₃NHCH₃ (Dimethylamine) 8.95 -0.56^b 9.65^b 37.66

CH₂CO (Ketene) 9.64 -0.51 10.32 23.03

C₂H₄O (Ethylene oxide) 10.57 -0.86 11.68 28.18

C₂H₂O₂ (Ethanedial) 10.60 0.69 10.04 27.39

CH₃CH₂OH (Ethanol) 10.64 -0.53 11.38 35.06

CH₃OCH₃(Dimethyl ether) 10.10 -0.58 10.79 34.56

C₂H₄S (Thiirane) 9.05 -0.78 9.93 27.06

CH₃SOCH₃(Dimethyl sulfoxide) 9.10 -0.40^b 9.54^b 36.89

CH₂CHF (Ethene, fluoro-) 10.63 -0.88 11.55 24.81

CH₃CH₂Cl (Ethyl chloride) 11.06 -0.51 11.74 29.96

CH₂CHCl (Ethene, chloro-) 10.20 -1.12 11.35 23.51

CH₃COCl (Acetyl Chloride) 11.03 -0.85 11.97 28.90

CH₂ClCH₂CH₃(Propane, 1-chloro-) 10.88 -0.49^b 11.63^b 42.65

N(CH₃)₃(Trimethylamine) 8.54 -0.54^b 9.10^b 50.20

C₄H₄O (Furan) 8.90 -0.74^b 9.82^b 42.99

C₄H₅N (Pyrrole) 8.23 -0.51^b 8.89^b 46.34

NO₂(Nitrogen dioxide) 11.23 1.44 9.79 9.80

SF₆(Sulfur Hexafluoride) 15.70 -1.05^b 16.98^b 20.77

CFCl₃(Trichloromonofluoromethane) 11.76 -0.68 12.61 15.22 CF₃Cl (Methane, chlorotrifluoro-) 13.08 -1.06 14.27 18.85 CF₃Br (Bromotrifluoromethane) 12.08 -0.81^b 12.97^b 18.35

HCCF (Fluoroacetylene) 11.50 -0.55 12.04 17.19

HCCCN (Cyanoacetylene) 11.75 -0.36 12.20 25.93

C₄N₂ (2-Butynedinitrile) 11.84 0.68 11.52 34.15

C₂N₂ (Cyanogen) 13.51 -0.19 13.90 21.60

C₃O₂(Carbon suboxide) 10.80 -0.74 11.64 28.58

FCN (Cyanogen fluoride) 13.65 -0.66 14.33 13.19

C₄H₂ (Diacetylene) 10.30 -0.64 11.00 30.05

H₂CS (Thioformaldehyde) 9.38 0.28 9.18 14.07

CHONH₂ (Formamide) 10.40 -0.35 10.81 24.56

CH₂CHCHO (Acrolein) 10.10 -0.46^b 10.70^b 35.76

CH₂CCl₂ (Ethene, 1,1-dichloro-) 10.00 -1.07 11.17 22.48

C₂HF₃(Trifluoroethylene) 10.62 -0.54 11.11 25.31

CH₂CF₂(Ethene, 1,1-difluoro-) 10.70 -1.03 11.81 25.38

CH₃F (Methyl fluoride) 13.04 -0.58 14.09 18.31

CF₂Cl₂(Difluorodichloromethane) 12.24 -0.90 13.33 16.97

SiF₂ (Silicon difluoride) 11.08 0.10 11.04 12.93

aThe reference values for the IP131 database, which were published in [Y.-S. Lin, C.-W. Tsai, G.-D.

Li, and J.-D. Chai, J. Chem. Phys., 2012, 136, 154109], are listed for completeness of this work.

bMost of the reference values for the EA131 and FG131 databases were published in the EA115 and FG115 databases [Y.-S. Lin, C.-W. Tsai, G.-D. Li, and J.-D. Chai, J. Chem. Phys., 2012, 136, 154109]. For clarity, the reference values for the additional 16 molecules are labelled with the (^b).

TABLE II: Atomization energies (in eV) of the AE113 database. The atom- ization energies are calculated without the zero-point energy correction.

Molecule LSDA PBE BLYP M06L VS98 B3LYP M06-2X !B97 !B97X !B97X-D LB94 LB↵ Ref.

CH₃ 14.71 13.44 13.32 13.31 13.44 13.45 13.29 13.27 13.30 13.31 7.84 12.67 13.32 CH₄ 20.04 18.21 18.08 18.14 18.24 18.26 18.15 18.11 18.14 18.16 9.69 16.58 18.19 NH 4.15 3.84 3.89 3.59 3.60 3.82 3.61 3.66 3.65 3.65 4.81 5.13 3.60 NH₂ 9.02 8.18 8.23 7.86 7.92 8.16 7.86 7.94 7.94 7.95 8.73 10.25 7.91 NH₃ 14.63 13.10 13.09 12.66 12.82 13.06 12.84 12.86 12.87 12.90 12.22 15.54 12.91 OH 5.40 4.78 4.77 4.55 4.67 4.71 4.63 4.60 4.63 4.65 5.86 6.58 4.65 H₂O 11.58 10.18 10.11 9.77 10.04 10.04 10.03 9.92 9.97 10.02 10.64 13.07 10.11 HF 7.05 6.18 6.14 5.92 6.17 6.07 6.07 6.04 6.04 6.07 7.53 8.63 6.16 SiH₃ 10.67 9.62 9.71 10.06 9.86 9.90 9.88 9.86 9.89 9.88 -1.07 3.84 9.88 SiH₄ 15.04 13.58 13.77 14.26 14.02 14.03 13.94 14.07 14.07 14.04 -0.48 6.07 14.07 PH₃ 11.74 10.40 10.54 10.51 10.53 10.65 10.57 10.48 10.57 10.62 2.27 6.80 10.46 SH₂ 8.95 7.90 7.84 7.89 8.02 7.91 7.90 7.86 7.92 7.96 2.86 6.40 7.93 HCl 5.24 4.64 4.55 4.65 4.67 4.58 4.61 4.58 4.60 4.63 2.58 4.40 4.65 HCCH 19.96 18.00 17.58 17.62 17.64 17.49 17.53 17.35 17.39 17.40 10.15 17.96 17.49 CH₂CH₂ 27.44 24.80 24.33 24.40 24.47 24.43 24.36 24.28 24.33 24.35 12.95 23.44 24.38 CH₃CH₃ 34.43 31.09 30.55 30.81 30.79 30.86 30.82 30.82 30.84 30.85 15.56 28.75 30.84 HCN 15.68 14.17 13.91 13.58 13.50 13.61 13.52 13.47 13.46 13.45 10.33 16.54 13.51 CO 13.02 11.70 11.39 11.22 11.22 11.11 11.28 11.19 11.17 11.17 3.17 10.12 11.22 HCO 14.41 12.78 12.44 12.16 12.21 12.14 12.04 12.05 12.06 12.09 3.91 11.75 12.01 CH₂O 18.87 16.78 16.43 16.25 16.24 16.24 16.22 16.17 16.19 16.22 6.14 15.52 16.20 CH₃OH 25.45 22.57 22.18 21.99 22.07 22.21 22.25 22.13 22.17 22.21 16.11 24.66 22.22 N₂ 11.62 10.56 10.42 9.76 9.62 9.95 9.81 9.95 9.86 9.79 10.45 14.09 9.85 NH₂NH₂ 22.19 19.49 19.24 18.50 18.48 19.09 18.81 18.91 18.90 18.90 19.16 25.42 18.82 NO 8.66 7.49 7.24 6.60 6.59 6.75 6.59 6.81 6.73 6.68 9.87 12.49 6.57 O₂ 7.59 6.24 5.89 5.40 5.54 5.38 5.29 5.51 5.44 5.42 2.54 7.37 5.20 HOOH 14.47 12.19 11.93 11.23 11.44 11.54 11.52 11.42 11.46 11.52 12.66 16.74 11.62 F₂ 3.34 2.25 2.09 1.55 1.68 1.57 1.40 1.61 1.54 1.52 0.23 2.17 1.67 CO₂ 20.62 18.13 17.41 17.38 17.13 16.90 16.99 16.95 16.97 17.03 2.79 16.39 16.85 P₂ 6.29 5.30 5.30 5.06 5.01 5.06 5.24 4.71 4.93 5.07 4.93 6.34 4.99 S₂ 5.87 4.97 4.64 4.81 4.71 4.47 4.52 4.38 4.48 4.57 0.86 4.21 4.41 Cl₂ 3.59 2.82 2.49 2.69 2.38 2.39 2.57 2.41 2.47 2.54 -1.54 1.31 2.53 NaCl 4.55 4.13 4.01 4.83 4.38 4.06 4.32 4.46 4.46 4.35 0.82 2.56 4.32 SiO 9.70 8.48 8.44 8.20 8.22 8.12 8.24 8.12 8.14 8.13 1.74 6.64 8.25 CS 8.79 7.79 7.48 7.56 7.52 7.22 7.33 7.17 7.22 7.28 3.31 6.78 7.37 ClO 4.54 3.53 3.24 2.97 2.88 2.88 2.81 2.81 2.85 2.90 4.64 6.10 2.74 ClF 4.13 3.12 2.89 2.65 2.63 2.62 2.69 2.67 2.66 2.68 6.50 7.06 2.68 SiH₃SiH₃ 25.07 22.49 22.50 23.55 23.20 22.98 22.98 23.30 23.27 23.19 -6.49 7.29 23.19 CH₃Cl 19.40 17.35 16.90 17.16 17.01 17.02 17.11 17.07 17.09 17.10 6.50 14.66 17.08 CH₃SH 23.25 20.72 20.26 20.47 20.49 20.44 20.51 20.47 20.52 20.54 9.62 18.94 20.50 SO₂ 14.54 12.09 11.48 11.21 11.06 10.87 10.90 10.92 10.99 11.07 -9.08 5.22 10.97 BF₃ 23.88 20.93 20.36 20.33 20.53 20.22 20.63 20.37 20.35 20.30 -4.41 10.68 20.40 BCl₃ 16.69 14.67 13.63 14.77 14.20 13.72 14.29 14.18 14.19 14.18 -9.02 4.00 14.02 AlCl₃ 14.99 13.35 12.60 14.02 13.72 12.83 13.57 13.52 13.49 13.42 -15.10 -3.36 13.57

CF₄ 26.13 21.94 20.75 20.69 20.69 20.45 21.01 21.00 20.91 20.82 -18.21 5.58 20.80 CCl₄ 17.55 14.57 13.04 14.18 13.52 12.97 13.81 13.70 13.67 13.62 -9.11 5.44 13.59 OCS 17.81 15.64 14.93 15.15 14.87 14.50 14.61 14.47 14.53 14.63 5.31 14.89 14.45 CS₂ 14.96 13.09 12.37 12.87 12.54 12.03 12.16 11.83 11.96 12.12 7.78 13.69 12.00 CF₂O 22.85 19.53 18.58 18.45 18.33 18.13 18.40 18.42 18.38 18.36 -6.99 11.27 18.21 SiF₄ 28.28 24.58 24.05 24.22 24.82 23.96 24.69 24.59 24.44 24.24 -17.96 2.67 24.92 N₂O 15.75 13.51 12.89 12.25 11.88 12.00 11.63 11.89 11.82 11.82 9.66 18.74 11.66 NF₃ 13.63 10.67 9.92 9.04 9.10 9.07 8.98 9.40 9.22 9.11 -7.69 4.90 8.94 PF₃ 19.05 15.99 15.56 15.24 15.49 15.32 15.69 15.59 15.59 15.52 -9.92 4.55 15.64 O₃ 10.50 8.04 7.41 6.33 6.43 6.09 5.58 6.00 5.95 6.01 2.66 10.31 6.26 F₂O 7.40 5.35 4.94 3.99 4.19 4.04 3.82 4.11 4.02 3.98 -1.17 4.18 4.04 ClF₃ 9.95 7.12 6.41 5.66 5.80 5.53 5.33 5.60 5.54 5.54 -19.25 -5.94 5.43 CF₂CF₂ 32.49 27.50 26.00 25.85 25.80 25.47 25.89 25.91 25.84 25.78 -28.32 2.89 25.54 CF₃CN 34.44 29.67 28.25 28.00 27.74 27.63 28.00 28.06 27.94 27.83 -10.05 17.83 27.77 CH₃CCH 34.78 31.26 30.41 30.70 30.57 30.45 30.54 30.39 30.43 30.42 16.56 30.76 30.43 CH₂CCH₂ 34.95 31.42 30.57 30.75 30.73 30.57 30.54 30.39 30.45 30.48 16.87 31.04 30.40 cylC₃H₄ 34.06 30.45 29.37 29.94 29.65 29.45 29.70 29.65 29.59 29.52 12.97 29.38 29.45 cylC₃H₆ 42.03 37.68 36.54 37.20 36.92 36.87 37.12 37.15 37.09 37.02 16.45 35.55 36.91 CH₃CH₂CH₃ 48.93 44.02 43.07 43.56 43.46 43.53 43.59 43.61 43.62 43.63 21.07 40.80 43.58 CH₃CCCH₃ 49.54 44.48 43.21 43.70 43.43 43.34 43.48 43.37 43.39 43.37 24.19 44.18 43.32 cylC₄H₆ 49.68 44.43 42.88 43.59 43.29 43.14 43.37 43.43 43.40 43.39 17.59 41.00 43.28 isobutane 63.50 56.98 55.58 56.31 56.29 56.18 56.40 56.44 56.42 56.42 26.09 52.50 56.37 benzene 68.31 61.17 58.88 59.76 59.47 59.07 59.35 59.19 59.26 59.29 27.20 58.81 59.14 CH₂F₂ 22.51 19.62 19.04 18.86 18.94 18.93 19.08 19.08 19.04 19.01 4.26 16.18 18.99 CF₃H 24.36 20.84 19.97 19.79 19.85 19.74 20.06 20.07 20.01 19.94 -6.08 11.35 19.92 CH₂Cl₂ 18.86 16.55 15.77 16.29 15.92 15.84 16.17 16.09 16.11 16.11 3.95 13.79 16.05 CCl₃H 18.25 15.61 14.46 15.26 14.73 14.46 15.04 14.95 14.94 14.91 -2.26 9.91 14.87 CH₃NO₂ 32.34 27.91 26.85 26.25 26.11 26.19 26.01 26.29 26.24 26.22 12.46 29.97 26.01 CH₃SiH₃ 29.93 26.95 26.73 27.38 27.18 27.12 27.13 27.26 27.26 27.22 4.71 17.89 27.22 HCOOH 25.79 22.50 21.80 21.47 21.47 21.47 21.60 21.49 21.54 21.58 10.06 23.05 21.49 CH₃CONH₂ 43.90 38.87 37.78 37.56 37.47 37.63 37.61 37.70 37.69 37.69 19.30 38.82 37.48 cylNHC₂H₄ 36.07 32.10 31.14 31.34 30.98 31.21 31.32 31.39 31.32 31.26 17.48 33.38 31.11 NCCN 26.12 23.39 22.60 22.18 21.76 21.88 21.73 21.68 21.64 21.62 15.52 29.78 21.59 CH₃NHCH₃ 42.93 38.33 37.56 37.51 37.42 37.78 37.73 37.75 37.75 37.76 25.53 40.84 37.66 CH₂CO 27.29 24.26 23.47 23.52 23.41 23.20 23.24 23.13 23.17 23.22 -0.86 17.85 23.03 cylOC₂H₄ 32.89 29.11 28.15 28.38 28.13 28.14 28.39 28.33 28.30 28.28 13.71 29.18 28.18 OCHCHO 32.74 28.84 27.86 27.63 27.52 27.40 27.49 27.47 27.48 27.49 2.56 23.49 27.39 CH₃CH₂OH 40.06 35.62 34.80 34.84 34.85 34.98 35.11 35.02 35.05 35.07 20.99 36.15 35.06 CH₃OCH₃ 39.58 35.15 34.40 34.42 34.41 34.55 34.69 34.54 34.58 34.59 24.58 38.57 34.55 cylSC₂H₄ 31.25 27.78 26.74 27.39 27.05 26.90 27.24 27.18 27.16 27.14 10.70 25.84 27.06 CH₃SOCH₃ 42.99 37.82 36.64 36.94 36.92 36.73 36.92 36.92 36.96 36.99 9.16 32.20 36.89 CH₂CHF 28.84 25.62 24.92 24.89 24.95 24.85 24.89 24.84 24.85 24.85 10.34 23.43 24.81 CH₃CH₂Cl 34.04 30.42 29.56 30.06 29.85 29.83 30.03 30.00 30.02 30.01 13.61 28.14 29.96 CH₂CHCl 27.15 24.22 23.39 23.75 23.57 23.44 23.59 23.49 23.53 23.54 7.55 20.40 23.51 CH₃CClO 34.07 30.11 28.98 29.31 29.02 28.82 29.04 29.00 29.02 29.04 6.83 25.63 28.90 prplCl 48.52 43.35 42.06 42.75 42.49 42.44 42.74 42.75 42.74 42.73 18.16 38.97 42.65

NC₃H₉ 57.32 51.08 49.88 50.07 50.05 50.23 50.34 50.35 50.33 50.32 32.76 53.92 50.20 cylOC₄H₄ 50.63 44.80 42.98 43.38 43.15 42.90 43.25 43.07 43.12 43.14 20.68 45.19 42.99 cylNHC₄H₄ 54.29 48.23 46.38 46.71 46.45 46.41 46.60 46.54 46.56 46.58 24.84 49.43 46.34 NO₂ 14.10 11.75 11.07 10.31 10.18 10.14 9.75 10.14 10.07 10.08 1.56 12.57 9.80 SF₆ 28.23 21.99 20.23 20.34 20.80 19.79 20.72 20.79 20.66 20.46 -57.93 -17.79 20.77 CFCl₃ 19.60 16.35 14.94 15.69 15.19 14.75 15.46 15.42 15.37 15.30 -13.04 4.16 15.22 CClF₃ 23.91 20.06 18.80 18.97 18.81 18.52 19.08 19.10 19.01 18.92 -18.87 3.44 18.85 CBrF₃ 23.39 19.60 18.39 18.36 18.34 18.05 18.39 18.55 18.46 18.37 -21.34 1.29 18.34 HCCF 20.75 18.19 17.49 17.55 17.42 17.23 17.40 17.23 17.24 17.24 5.10 16.43 17.19 HCCCN 30.78 27.58 26.63 26.57 26.25 26.12 26.08 25.88 25.90 25.90 16.64 31.47 25.93 NCCCCN 41.41 36.94 35.47 35.36 34.67 34.60 34.50 34.26 34.27 34.27 19.34 45.43 34.15 C₂N₂ 26.12 23.39 22.60 22.18 21.76 21.88 21.73 21.68 21.64 21.62 15.52 29.78 21.59 C₃O₂ 35.52 31.24 29.80 30.01 29.53 29.04 29.06 28.77 28.88 29.03 -9.62 21.28 28.58 FCN 16.45 14.37 13.80 13.56 13.30 13.31 13.33 13.31 13.27 13.25 2.60 13.30 13.19 HCCCCH 35.22 31.55 30.43 30.74 30.52 30.15 30.25 29.89 29.97 30.00 17.39 32.77 30.05 H₂CS 16.25 14.45 14.07 14.15 14.16 14.02 14.06 13.92 14.00 14.06 6.74 13.51 14.07 HCONH₂ 29.16 25.70 25.03 24.62 24.55 24.78 24.67 24.70 24.73 24.75 14.96 27.77 24.56 CH₂CHCHO 41.55 37.06 35.95 36.02 35.98 35.80 35.84 35.76 35.81 35.83 12.06 33.27 35.76 CH₂CCl₂ 26.72 23.46 22.25 22.97 22.53 22.25 22.66 22.55 22.57 22.55 5.90 20.31 22.48 CHFCF₂ 31.28 26.91 25.68 25.55 25.53 25.28 25.57 25.57 25.52 25.48 -12.33 11.61 25.31 CH₂CF₂ 30.41 26.57 25.58 25.56 25.57 25.37 25.57 25.54 25.52 25.50 2.23 20.01 25.38 CH₃F 20.96 18.64 18.32 18.23 18.31 18.34 18.34 18.32 18.32 18.32 10.93 18.79 18.31 CF₂Cl₂ 21.71 18.17 16.84 17.28 16.96 16.59 17.21 17.23 17.15 17.06 -16.41 3.41 16.97 SiF₂ 14.87 12.95 12.79 12.66 12.93 12.59 12.85 12.86 12.79 12.67 2.17 9.27 12.93 MSE 3.75 0.84 0.13 0.17 0.07 -0.04 0.07 0.05 0.05 0.04 -15.24 -2.36 MAE 3.75 0.88 0.36 0.27 0.14 0.16 0.12 0.12 0.10 0.10 15.53 4.81 rms 4.22 1.06 0.48 0.36 0.20 0.23 0.16 0.15 0.13 0.14 20.02 7.44

TABLE III: ✏N(N ) (in eV) of the IP131 database.

Molecule LSDA PBE BLYP M06L VS98 B3LYP M06-2X !B97 !B97X !B97X-D LB94 LB↵ Ref.

H -7.32 -7.59 -7.40 -7.92 -7.71 -8.77 -10.32 -11.91 -11.62 -11.06 -11.96 -11.45 13.60 He -15.52 -15.76 -15.91 -16.53 -16.16 -18.00 -20.62 -21.13 -20.90 -20.26 -23.15 -22.22 24.59 Li -3.16 -3.22 -3.03 -3.11 -3.20 -3.65 -4.18 -5.32 -5.31 -5.21 -5.24 -5.07 5.39 Be -5.60 -5.61 -5.47 -5.71 -5.66 -6.32 -7.26 -8.76 -8.63 -8.29 -8.71 -8.40 9.32 B -4.11 -4.17 -4.06 -4.45 -4.10 -5.17 -6.17 -7.91 -7.73 -7.24 -8.16 -7.76 8.30 C -6.13 -6.10 -5.95 -6.36 -6.20 -7.34 -8.84 -10.36 -10.14 -9.57 -10.92 -10.50 11.26 N -8.42 -8.31 -8.10 -8.79 -8.55 -9.79 -11.78 -12.94 -12.72 -12.14 -13.90 -13.49 14.53 O -7.47 -7.60 -7.63 -8.00 -7.37 -9.28 -11.21 -12.38 -12.12 -11.49 -14.30 -13.18 13.62 F -10.40 -10.32 -10.35 -10.73 -10.35 -12.32 -14.83 -15.43 -15.24 -14.63 -17.70 -16.72 17.42 Ne -13.60 -13.38 -13.40 -14.06 -13.71 -15.69 -18.68 -18.73 -18.63 -18.08 -21.33 -20.52 21.57 Na -3.08 -3.03 -2.90 -2.93 -2.81 -3.48 -4.18 -4.82 -4.91 -4.87 -5.53 -5.20 5.14 Mg -4.77 -4.70 -4.57 -4.70 -4.66 -5.29 -6.18 -7.35 -7.31 -7.08 -7.85 -7.45 7.65 Al -3.00 -3.09 -2.84 -3.02 -3.07 -3.62 -4.30 -5.88 -5.77 -5.47 -5.78 -5.56 5.99 Si -4.56 -4.61 -4.32 -4.55 -4.73 -5.28 -6.25 -7.93 -7.72 -7.31 -7.84 -7.61 8.15 P -6.30 -6.30 -5.97 -6.42 -6.51 -7.12 -8.36 -10.08 -9.78 -9.26 -10.01 -9.79 10.49 S -6.16 -6.15 -6.05 -6.08 -6.13 -7.20 -8.51 -10.08 -9.83 -9.31 -10.95 -10.25 10.36 Cl -8.22 -8.14 -8.03 -8.24 -8.25 -9.36 -10.96 -12.45 -12.15 -11.56 -13.27 -12.68 12.97 Ar -10.41 -10.30 -10.16 -10.58 -10.53 -11.68 -13.57 -14.89 -14.56 -13.92 -15.75 -15.28 15.76 CH₃ -5.39 -5.42 -5.22 -5.63 -5.46 -6.47 -7.82 -9.42 -9.15 -8.59 -10.06 -9.57 9.84 CH₄ -9.48 -9.45 -9.39 -9.79 -9.59 -10.78 -12.42 -13.91 -13.60 -12.99 -14.36 -13.87 13.60 NH -7.98 -7.92 -7.74 -8.27 -8.13 -9.37 -11.27 -12.49 -12.24 -11.65 -13.23 -12.83 13.49 NH₂ -7.21 -7.22 -7.17 -7.44 -7.24 -8.56 -10.28 -11.65 -11.36 -10.76 -12.64 -11.93 12.00 NH₃ -6.28 -6.18 -6.11 -6.46 -6.28 -7.51 -9.30 -10.64 -10.33 -9.73 -11.50 -10.84 10.82 OH -7.43 -7.38 -7.38 -7.60 -7.37 -9.02 -11.08 -12.16 -11.89 -11.27 -13.65 -12.77 13.02 H₂O -7.40 -7.24 -7.20 -7.53 -7.37 -8.83 -10.96 -12.02 -11.73 -11.11 -13.16 -12.46 12.62 HF -9.83 -9.65 -9.64 -10.04 -9.85 -11.56 -14.08 -14.73 -14.50 -13.90 -16.38 -15.64 16.12 SiH₃ -5.31 -5.37 -5.13 -5.39 -5.43 -6.15 -7.22 -8.78 -8.59 -8.16 -9.10 -8.76 8.74 SiH₄ -8.53 -8.52 -8.44 -8.82 -8.69 -9.67 -11.08 -12.66 -12.37 -11.82 -12.92 -12.47 12.30 PH₃ -6.77 -6.72 -6.60 -6.85 -6.81 -7.68 -8.96 -10.49 -10.26 -9.77 -11.17 -10.67 10.59 SH₂ -6.40 -6.31 -6.16 -6.40 -6.42 -7.33 -8.77 -10.30 -10.01 -9.46 -10.88 -10.39 10.50 HCl -8.16 -8.05 -7.92 -8.28 -8.20 -9.24 -10.91 -12.37 -12.05 -11.45 -13.00 -12.51 12.77 HCCH -7.38 -7.20 -7.04 -7.39 -7.21 -8.20 -9.74 -11.21 -10.92 -10.36 -12.25 -11.62 11.49 CH₂CH₂ -6.93 -6.74 -6.58 -6.88 -6.73 -7.63 -9.10 -10.55 -10.28 -9.75 -11.85 -11.16 10.68 CH₃CH₃ -8.16 -8.17 -8.13 -8.50 -8.28 -9.45 -11.00 -12.43 -12.15 -11.59 -13.05 -12.58 11.99 HCN -9.20 -9.02 -8.87 -9.24 -9.06 -10.14 -11.80 -13.26 -12.94 -12.35 -14.35 -13.81 13.61 CO -9.13 -9.04 -9.01 -9.34 -9.22 -10.54 -12.29 -13.75 -13.44 -12.81 -14.36 -13.87 14.01 HCO -5.12 -5.16 -5.10 -5.34 -5.21 -6.52 -8.05 -9.40 -9.17 -8.63 -10.42 -9.96 9.31 CH₂O -6.35 -6.26 -6.23 -6.58 -6.35 -7.68 -9.52 -10.58 -10.36 -9.82 -11.85 -11.26 10.89 CH₃OH -6.37 -6.26 -6.21 -6.55 -6.35 -7.72 -9.65 -10.75 -10.49 -9.92 -11.87 -11.25 10.96 N₂ -10.43 -10.28 -10.27 -10.53 -10.45 -11.98 -13.99 -15.17 -14.91 -14.29 -15.90 -15.48 15.58 NH₂NH₂ -5.36 -5.30 -5.24 -5.57 -5.40 -6.62 -8.38 -9.66 -9.38 -8.80 -10.66 -10.04 8.98 NO -4.57 -4.52 -4.52 -4.68 -4.59 -6.19 -8.05 -9.15 -8.93 -8.36 -10.52 -10.01 9.26 O₂ -6.97 -6.84 -6.83 -7.30 -7.12 -8.75 -11.05 -11.79 -11.59 -11.01 -13.33 -12.84 12.30 HOOH -6.61 -6.46 -6.43 -6.76 -6.59 -8.12 -10.29 -11.24 -10.98 -10.38 -12.60 -11.93 11.70

F₂ -9.69 -9.49 -9.50 -10.04 -9.72 -11.57 -14.23 -14.64 -14.47 -13.90 -16.75 -16.04 15.70 CO₂ -9.33 -9.09 -9.00 -9.38 -9.18 -10.47 -12.33 -13.41 -13.18 -12.65 -15.30 -14.66 13.78 P₂ -7.26 -7.15 -6.92 -7.21 -7.25 -7.86 -9.02 -10.49 -10.30 -9.90 -11.13 -10.75 10.62 S₂ -5.83 -5.83 -5.62 -5.83 -6.00 -6.81 -8.13 -9.70 -9.41 -8.88 -10.13 -9.86 9.55 Cl₂ -7.44 -7.33 -7.19 -7.51 -7.48 -8.48 -10.09 -11.50 -11.20 -10.63 -12.33 -11.89 11.49 NaCl -5.44 -5.30 -5.19 -5.38 -5.35 -6.34 -7.83 -9.25 -8.96 -8.41 -9.82 -9.33 9.80 SiO -7.61 -7.48 -7.37 -7.61 -7.61 -8.62 -10.10 -11.44 -11.25 -10.77 -12.06 -11.64 11.61 CS -7.45 -7.40 -7.30 -7.56 -7.58 -8.68 -10.22 -11.78 -11.50 -10.92 -11.96 -11.60 11.34 ClO -6.37 -6.30 -6.23 -6.41 -6.33 -7.74 -9.50 -10.73 -10.48 -9.91 -11.89 -11.29 11.01 ClF -8.00 -7.86 -7.77 -8.12 -8.04 -9.24 -11.05 -12.33 -12.04 -11.45 -13.44 -12.94 12.77 SiH₃SiH₃ -7.26 -7.20 -7.05 -7.32 -7.41 -8.10 -9.27 -10.82 -10.59 -10.13 -11.28 -10.93 10.53 CH₃Cl -7.20 -7.12 -6.99 -7.35 -7.23 -8.27 -9.89 -11.31 -11.00 -10.43 -12.04 -11.56 11.29 CH₃SH -5.65 -5.57 -5.43 -5.69 -5.65 -6.58 -8.00 -9.49 -9.21 -8.68 -10.19 -9.70 9.44 SO₂ -8.28 -8.08 -8.01 -8.22 -8.19 -9.44 -11.15 -12.35 -12.13 -11.61 -13.67 -13.18 12.50 BF₃ -10.32 -10.07 -10.03 -10.49 -10.32 -11.96 -14.51 -15.01 -14.84 -14.28 -16.99 -16.29 15.96 BCl₃ -7.85 -7.72 -7.55 -7.95 -7.91 -8.86 -10.51 -11.90 -11.59 -11.02 -12.66 -12.22 11.64 AlCl₃ -8.17 -8.02 -7.85 -8.27 -8.22 -9.14 -10.77 -12.17 -11.86 -11.30 -12.86 -12.41 12.01 CF₄ -10.68 -10.42 -10.39 -10.92 -10.70 -12.37 -14.96 -15.43 -15.26 -14.69 -17.52 -16.82 16.20 CCl₄ -7.82 -7.69 -7.53 -7.93 -7.97 -8.84 -10.51 -11.90 -11.59 -11.01 -12.66 -12.22 11.69 OCS -7.66 -7.50 -7.33 -7.66 -7.59 -8.47 -9.86 -11.22 -10.99 -10.53 -12.55 -12.05 11.19 CS₂ -6.94 -6.82 -6.62 -6.91 -6.91 -7.62 -8.83 -10.18 -9.97 -9.57 -11.38 -10.95 10.09 CF₂O -8.77 -8.52 -8.46 -8.89 -8.68 -10.15 -12.31 -13.20 -12.97 -12.39 -15.01 -14.37 13.60 SiF₄ -10.96 -10.69 -10.64 -11.13 -10.97 -12.54 -15.02 -15.61 -15.42 -14.85 -17.53 -16.82 16.40 N₂O -8.65 -8.40 -8.31 -8.65 -8.44 -9.64 -11.30 -12.44 -12.23 -11.74 -14.48 -13.86 12.89 NF₃ -8.63 -8.45 -8.44 -8.82 -8.69 -10.11 -12.14 -13.13 -12.90 -12.33 -15.22 -14.58 13.60 PF₃ -7.51 -7.36 -7.30 -7.57 -7.51 -8.58 -10.04 -11.44 -11.21 -10.70 -12.96 -12.48 12.20 O₃ -8.25 -8.02 -8.01 -8.29 -8.16 -9.72 -11.68 -12.78 -12.55 -11.97 -14.40 -13.78 12.73 F₂O -7.91 -7.72 -7.75 -8.14 -7.95 -9.73 -12.21 -12.81 -12.62 -12.03 -14.72 -14.05 13.26 ClF₃ -8.18 -8.00 -7.95 -8.30 -8.23 -9.63 -11.72 -12.68 -12.44 -11.87 -14.39 -13.82 13.05 CF₂CF₂ -6.56 -6.31 -6.26 -6.50 -6.42 -7.61 -9.24 -10.42 -10.22 -9.71 -12.78 -12.12 10.69 CF₃CN -9.77 -9.57 -9.44 -9.82 -9.67 -10.80 -12.55 -13.90 -13.60 -13.00 -15.26 -14.80 14.30 CH₃CCH -6.64 -6.49 -6.34 -6.68 -6.47 -7.48 -8.99 -10.42 -10.14 -9.60 -11.49 -10.89 10.37 CH₂CCH₂ -6.72 -6.56 -6.42 -6.71 -6.55 -7.51 -8.96 -10.38 -10.12 -9.60 -11.58 -10.96 10.20 cylC₃H₄ -6.23 -6.11 -5.98 -6.26 -6.07 -7.04 -8.50 -9.88 -9.63 -9.11 -11.20 -10.58 9.86 cylC₃H₆ -7.23 -7.07 -6.94 -7.26 -7.14 -8.15 -9.60 -11.11 -10.83 -10.28 -12.04 -11.51 10.54 CH₃CH₂CH₃ -7.73 -7.75 -7.72 -8.07 -7.87 -9.00 -10.53 -11.93 -11.66 -11.11 -12.61 -12.13 11.51 CH₃CCCH₃ -6.06 -5.93 -5.79 -6.12 -5.89 -6.91 -8.38 -9.78 -9.51 -8.99 -10.90 -10.31 9.79 cylC₄H₆ -6.19 -6.04 -5.89 -6.17 -6.01 -6.92 -8.36 -9.74 -9.49 -8.99 -11.12 -10.45 9.43 isobutane -7.59 -7.58 -7.53 -7.86 -7.75 -8.78 -10.27 -11.68 -11.42 -10.87 -12.39 -11.93 11.13 benzene -6.54 -6.33 -6.14 -6.42 -6.28 -7.08 -8.42 -9.69 -9.49 -9.06 -11.44 -10.75 9.25 CH₂F₂ -8.25 -8.15 -8.15 -8.50 -8.32 -9.78 -11.77 -12.76 -12.54 -11.98 -14.23 -13.67 13.27 CF₃H -9.51 -9.35 -9.35 -9.70 -9.58 -11.02 -13.05 -14.01 -13.79 -13.22 -15.72 -15.14 15.50 CH₂Cl₂ -7.48 -7.38 -7.26 -7.58 -7.54 -8.56 -10.18 -11.58 -11.29 -10.72 -12.33 -11.87 11.40 CCl₃H -7.55 -7.42 -7.26 -7.66 -7.65 -8.56 -10.21 -11.60 -11.29 -10.71 -12.38 -11.93 11.50 CH₃NO₂ -7.11 -6.92 -6.86 -7.21 -7.07 -8.50 -10.63 -11.53 -11.30 -10.73 -12.86 -12.26 11.29 CH₃SiH₃ -8.01 -7.92 -7.79 -8.12 -8.07 -9.00 -10.37 -11.94 -11.67 -11.13 -12.45 -12.02 11.60

HCOOH -6.92 -6.73 -6.68 -6.96 -6.84 -8.17 -10.13 -11.16 -10.92 -10.36 -12.52 -11.92 11.50 CH₃CONH₂ -5.95 -5.79 -5.72 -6.03 -5.93 -7.18 -9.09 -10.15 -9.91 -9.35 -11.28 -10.71 10.00 cylNHC₂H₄ -5.88 -5.78 -5.67 -6.03 -5.83 -6.97 -8.63 -9.94 -9.67 -9.12 -11.01 -10.40 9.85 NCCN -9.64 -9.39 -9.23 -9.57 -9.40 -10.44 -12.01 -13.34 -13.07 -12.54 -14.91 -14.32 13.51 CH₃NHCH₃ -5.13 -5.06 -4.98 -5.32 -5.14 -6.27 -7.91 -9.20 -8.93 -8.39 -10.22 -9.61 8.95 CH₂CO -6.09 -5.91 -5.79 -6.08 -5.91 -6.94 -8.39 -9.72 -9.50 -9.01 -11.29 -10.66 9.64 cylOC₂H₄ -6.39 -6.27 -6.20 -6.56 -6.34 -7.71 -9.71 -10.70 -10.46 -9.90 -11.87 -11.24 10.57 OCHCHO -6.53 -6.39 -6.35 -6.64 -6.54 -7.77 -9.51 -10.62 -10.41 -9.88 -11.98 -11.45 10.60 CH₃CH₂OH -6.27 -6.15 -6.11 -6.42 -6.28 -7.60 -9.50 -10.62 -10.37 -9.79 -11.69 -11.08 10.64 CH₃OCH₃ -5.93 -5.83 -5.77 -6.11 -5.92 -7.20 -9.05 -10.14 -9.90 -9.36 -11.28 -10.67 10.10 cylSC₂H₄ -5.46 -5.37 -5.22 -5.47 -5.42 -6.36 -7.82 -9.26 -8.98 -8.46 -10.03 -9.53 9.05 CH₃SOCH₃ -5.52 -5.38 -5.29 -5.49 -5.48 -6.51 -8.06 -9.29 -9.07 -8.58 -10.59 -10.04 9.10 CH₂CHF -6.72 -6.52 -6.40 -6.71 -6.56 -7.55 -9.07 -10.43 -10.18 -9.66 -12.02 -11.34 10.63 CH₃CH₂Cl -7.07 -6.97 -6.85 -7.21 -7.11 -8.13 -9.74 -11.16 -10.86 -10.29 -11.88 -11.39 11.06 CH₂CHCl -6.59 -6.42 -6.27 -6.56 -6.47 -7.35 -8.79 -10.18 -9.92 -9.42 -11.50 -10.91 10.20 CH₃CClO -7.29 -7.13 -7.02 -7.39 -7.27 -8.40 -10.14 -11.27 -11.04 -10.52 -12.51 -12.01 11.03 prplCl -7.04 -6.94 -6.82 -7.18 -7.11 -8.09 -9.69 -11.12 -10.82 -10.25 -11.82 -11.34 10.88 NC₃H₉ -4.92 -4.85 -4.77 -5.07 -4.97 -6.00 -7.56 -8.83 -8.59 -8.07 -9.92 -9.32 8.54 cylOC₄H₄ -5.88 -5.67 -5.52 -5.77 -5.63 -6.50 -7.83 -9.20 -8.97 -8.51 -10.91 -10.23 8.90 cylNHC₄H₄ -5.33 -5.13 -4.97 -5.22 -5.08 -5.92 -7.25 -8.58 -8.36 -7.92 -10.26 -9.58 8.23 NO₂ -6.60 -6.50 -6.48 -6.68 -6.62 -8.18 -10.15 -11.16 -10.95 -10.37 -12.58 -12.09 11.23 SF₆ -10.40 -10.14 -10.11 -10.66 -10.52 -12.10 -14.71 -15.12 -14.96 -14.41 -17.28 -16.58 15.70 CFCl₃ -7.88 -7.75 -7.60 -7.99 -8.01 -8.92 -10.59 -11.97 -11.66 -11.08 -12.82 -12.38 11.76 CClF₃ -8.73 -8.56 -8.44 -8.84 -8.80 -9.86 -11.63 -12.97 -12.67 -12.06 -14.04 -13.55 13.08 CBrF₃ -8.00 -7.82 -7.68 -8.03 -8.00 -8.97 -10.56 -11.88 -11.64 -11.12 -13.06 -12.53 12.08 HCCF -7.22 -7.02 -6.88 -7.22 -7.03 -8.12 -9.72 -11.09 -10.82 -10.28 -12.48 -11.86 11.50 HCCCN -8.08 -7.87 -7.70 -8.03 -7.84 -8.81 -10.28 -11.62 -11.36 -10.87 -13.12 -12.52 11.75 NCCCCN -8.68 -8.44 -8.26 -8.59 -8.40 -9.36 -10.80 -12.08 -11.83 -11.36 -13.81 -13.24 11.84 C₂N₂ -9.64 -9.39 -9.23 -9.57 -9.40 -10.44 -12.01 -13.34 -13.07 -12.54 -14.91 -14.32 13.51 C₃O₂ -7.50 -7.27 -7.13 -7.44 -7.25 -8.25 -9.66 -10.81 -10.63 -10.22 -12.96 -12.36 10.80 FCN -8.97 -8.73 -8.61 -8.97 -8.78 -9.98 -11.71 -13.02 -12.74 -12.17 -14.61 -13.99 13.65 HCCCCH -6.84 -6.64 -6.47 -6.77 -6.60 -7.51 -8.91 -10.24 -10.00 -9.52 -11.69 -11.09 10.30 H₂CS -5.61 -5.53 -5.39 -5.62 -5.59 -6.53 -7.97 -9.40 -9.14 -8.62 -10.14 -9.68 9.38 HCONH₂ -6.17 -6.02 -5.96 -6.26 -6.13 -7.42 -9.35 -10.39 -10.15 -9.59 -11.60 -11.00 10.40 CH₂CHCHO -6.15 -6.00 -5.94 -6.29 -6.14 -7.41 -9.31 -10.37 -10.14 -9.59 -11.43 -10.87 10.10 CH₂CCl₂ -6.61 -6.44 -6.28 -6.55 -6.52 -7.37 -8.80 -10.17 -9.92 -9.42 -11.54 -10.97 10.00 CHFCF₂ -6.45 -6.22 -6.15 -6.42 -6.30 -7.42 -8.99 -10.24 -10.02 -9.52 -12.36 -11.70 10.62 CH₂CF₂ -6.78 -6.57 -6.46 -6.76 -6.63 -7.67 -9.22 -10.54 -10.30 -9.78 -12.33 -11.66 10.70 CH₃F -8.19 -8.09 -8.06 -8.47 -8.23 -9.69 -11.69 -12.70 -12.48 -11.91 -13.95 -13.38 13.04 CF₂Cl₂ -8.23 -8.08 -7.94 -8.33 -8.34 -9.29 -10.97 -12.35 -12.04 -11.45 -13.31 -12.86 12.24 SiF₂ -7.27 -7.14 -7.05 -7.29 -7.25 -8.16 -9.42 -10.88 -10.70 -10.24 -12.06 -11.58 11.08 MSE -4.28 -4.40 -4.50 -4.17 -4.29 -3.15 -1.48 -0.24 -0.48 -1.01 0.90 0.35

MAE 4.28 4.40 4.50 4.17 4.29 3.15 1.48 0.40 0.51 1.01 1.00 0.60

rms 4.39 4.50 4.60 4.26 4.39 3.22 1.56 0.63 0.75 1.18 1.12 0.72

TABLE IV: ✏N +1(N + 1) (in eV) of the EA131 database.

Molecule LSDA PBE BLYP M06L VS98 B3LYP M06-2X !B97 !B97X !B97X-D LB94 LB↵ Ref.

H 1.87 1.97 2.05 1.64 1.98 1.21 0.32 -1.37 -1.21 -0.85 -0.80 -0.42 0.75 He 6.30 6.06 6.31 6.15 5.89 5.73 5.22 4.10 4.15 4.26 4.25 4.26 -2.63 Li 0.82 0.88 1.00 0.96 0.95 0.58 0.16 -0.69 -0.73 -0.70 -0.51 -0.34 0.62 Be 1.92 1.89 2.08 1.97 2.04 1.63 1.27 0.44 0.34 0.40 0.22 0.46 -0.36 B 2.08 2.14 2.32 2.20 2.33 1.60 0.77 -0.45 -0.42 -0.15 -0.42 -0.10 0.25 C 1.95 2.06 2.26 2.25 2.21 1.27 0.10 -1.28 -1.16 -0.74 -1.33 -0.94 1.25 N 3.53 3.49 3.51 3.53 3.79 2.57 1.59 -0.11 0.12 0.62 -0.75 0.11 -0.22 O 2.80 2.91 2.92 2.94 3.03 1.64 0.02 -1.44 -1.16 -0.55 -2.10 -1.30 1.45 F 1.74 1.96 1.96 1.89 1.86 0.35 -1.70 -2.87 -2.59 -1.94 -3.71 -3.01 3.44 Ne 9.80 9.77 10.00 10.12 10.14 9.28 7.98 7.28 7.29 7.53 6.35 6.77 -5.31 Na 0.80 0.85 0.98 0.92 0.89 0.56 0.13 -0.67 -0.71 -0.67 -0.60 -0.39 0.54 Mg 1.42 1.38 1.55 1.50 1.49 1.23 1.04 0.42 0.35 0.31 0.19 0.36 -0.23 Al 1.54 1.58 1.78 1.61 1.73 1.21 0.58 -0.48 -0.47 -0.31 -0.42 -0.18 0.45 Si 1.19 1.26 1.50 1.31 1.35 0.74 -0.11 -1.46 -1.35 -1.07 -1.33 -1.05 1.42 P 1.83 1.90 1.95 1.96 2.07 1.20 0.37 -1.01 -0.92 -0.63 -1.52 -0.90 0.74 S 1.09 1.20 1.28 1.14 1.24 0.33 -0.85 -2.34 -2.15 -1.71 -2.61 -2.06 2.10 Cl 0.16 0.31 0.41 0.05 0.25 -0.74 -2.21 -3.73 -3.46 -2.92 -3.92 -3.43 3.69 Ar 5.11 5.19 5.39 5.54 5.71 4.84 3.92 3.59 3.46 3.48 2.48 2.85 -2.81 CH₃ 2.65 2.78 2.88 2.66 2.85 2.08 1.06 -0.36 -0.20 0.17 -0.72 -0.19 -0.07 CH₄ 2.00 1.97 2.16 2.17 1.99 1.81 1.50 1.05 0.99 0.92 0.43 0.67 -0.62 NH 3.06 3.16 3.21 3.18 3.30 2.20 0.94 -0.60 -0.37 0.14 -1.11 -0.39 0.33 NH₂ 2.66 2.84 2.91 2.76 2.86 1.85 0.46 -1.03 -0.78 -0.27 -1.37 -0.78 0.74 NH₃ 2.19 2.18 2.39 2.27 2.18 1.98 1.57 1.02 0.97 0.90 0.41 0.68 -0.56 OH 2.36 2.56 2.60 2.49 2.53 1.27 -0.46 -1.84 -1.56 -0.96 -2.27 -1.64 1.83 H₂O 2.45 2.44 2.66 2.54 2.43 2.18 1.76 1.02 0.97 0.94 0.51 0.78 -0.56 HF 2.67 2.65 2.87 2.78 2.58 2.36 1.94 1.04 1.00 1.00 0.72 0.99 -0.63 SiH₃ 1.49 1.61 1.72 1.62 1.62 1.01 0.14 -1.18 -1.09 -0.81 -1.61 -1.18 0.93 SiH₄ 2.03 2.02 2.20 2.28 2.03 1.88 1.52 1.20 1.13 1.05 0.19 0.50 -1.11 PH₃ 1.95 1.95 2.15 2.05 1.99 1.79 1.37 1.04 0.97 0.88 0.16 0.45 -1.21 SH₂ 2.04 2.05 2.25 2.13 2.06 1.85 1.42 0.95 0.88 0.82 0.18 0.48 -0.49 HCl 2.33 2.37 2.54 2.39 2.46 2.08 1.55 0.91 0.85 0.85 0.30 0.62 -0.52 HCCH 1.85 1.81 1.98 2.03 1.81 1.68 1.48 1.18 1.13 1.04 1.36 1.79 -1.90 CH₂CH₂ 2.08 2.05 2.25 2.27 1.99 1.91 1.58 1.22 1.17 1.09 0.45 1.23 -1.86 CH₃CH₃ 1.89 1.89 2.06 2.19 1.84 1.74 1.44 1.09 1.03 0.95 0.18 0.47 -0.62 HCN 2.33 3.59 2.51 2.65 2.20 2.07 1.66 0.81 0.77 0.79 1.14 1.54 -0.48 CO 3.80 3.73 3.91 3.88 3.92 3.34 2.72 1.94 1.89 1.93 0.99 1.41 -1.50 HCO 2.87 2.94 2.97 2.77 3.02 2.21 1.11 -0.22 -0.06 0.33 -0.86 -0.35 0.02 CH₂O 2.59 2.45 2.64 2.67 2.13 1.93 2.11 1.02 1.12 1.40 0.01 0.51 -0.55 CH₃OH 1.91 1.89 2.07 2.13 1.88 1.72 1.47 0.94 0.90 0.84 0.20 0.48 -0.55 N₂ 5.41 5.45 5.50 5.54 5.77 4.67 3.65 2.35 2.50 2.88 1.40 1.90 -2.24 NH₂NH₂ 2.07 2.11 2.29 2.42 2.02 1.88 1.47 0.89 0.84 0.81 0.08 0.39 -0.45 NO 4.19 4.30 4.35 4.40 4.42 3.17 1.69 0.40 0.61 1.12 -0.37 0.11 -0.42 O₂ 4.45 4.58 4.56 4.73 4.71 3.21 1.51 0.26 0.50 1.08 -0.89 -0.18 -0.08 HOOH 2.38 2.40 2.59 2.58 2.34 2.16 1.76 1.17 1.11 1.06 0.48 0.87 -0.92

F₂ 4.32 4.43 4.43 4.42 4.29 2.88 0.83 -0.01 0.17 0.73 -1.35 -0.86 0.42 CO₂ 2.57 2.60 2.78 2.77 2.64 2.33 1.88 1.28 1.22 1.19 2.20 2.56 -0.65 P₂ 2.11 2.13 2.28 2.24 2.22 1.48 0.61 -0.89 -0.72 -0.35 -1.17 -0.84 0.48 S₂ 1.57 1.67 1.77 1.76 1.73 0.83 -0.32 -1.72 -1.54 -1.12 -2.38 -1.89 1.53 Cl₂ 2.11 2.20 2.30 2.35 2.32 1.48 0.46 -0.86 -0.68 -0.28 -1.78 -1.43 0.75 NaCl 0.80 0.83 0.96 0.80 0.90 0.53 0.14 -0.62 -0.65 -0.65 -0.87 -0.63 0.65 SiO 2.35 2.35 2.51 2.48 2.54 1.86 1.18 -0.07 0.01 0.25 -0.39 -0.08 0.03 CS 2.96 3.00 3.10 3.22 3.13 2.20 1.22 -0.26 -0.11 0.32 -0.70 -0.31 -0.09 ClO 1.79 1.97 2.03 1.87 1.97 0.73 -0.95 -2.18 -1.95 -1.41 -3.03 -2.46 2.19 ClF 2.86 2.95 3.03 3.22 3.04 2.09 0.96 -0.41 -0.22 0.23 -1.37 -0.97 0.44 SiH₃SiH₃ 1.96 1.95 2.12 2.12 2.05 1.75 1.69 1.14 1.07 1.00 -0.23 0.14 -0.69 CH₃Cl 1.95 1.96 2.15 2.16 1.94 1.76 1.38 0.87 0.81 0.76 0.06 0.39 -0.51 CH₃SH 1.88 1.90 2.08 2.19 1.81 1.72 1.30 0.93 0.86 0.80 -0.04 0.30 -0.50 SO₂ 2.72 2.78 2.86 2.92 2.80 1.71 0.42 -1.01 -0.80 -0.29 -1.89 -1.47 0.81 BF₃ 2.38 2.44 2.60 2.76 2.24 2.18 1.69 1.31 1.24 1.18 1.04 0.50 -1.04 BCl₃ 2.95 2.99 3.15 3.05 3.02 2.21 1.18 1.15 1.06 0.99 -1.35 -0.90 -0.17 AlCl₃ 1.51 1.61 1.75 2.08 1.82 1.28 0.72 0.13 0.07 0.12 -1.58 -1.21 0.06 CF₄ 2.92 2.98 3.13 3.51 2.95 2.75 2.27 1.96 1.90 1.83 0.60 0.95 -1.33 CCl₄ 2.04 2.11 2.17 2.39 2.22 1.67 1.06 0.14 0.19 0.35 -2.12 -1.72 -0.46 OCS 2.44 2.47 2.61 3.24 2.34 2.13 1.57 1.38 1.29 1.22 0.14 0.58 -0.74 CS₂ 2.56 2.59 2.68 2.86 2.73 1.88 0.95 -0.45 -0.30 0.10 -1.17 -0.77 0.01 CF₂O 2.69 2.74 2.90 3.10 2.73 2.47 1.99 1.51 1.44 1.40 0.78 1.32 -2.37 SiF₄ 2.34 2.48 2.59 2.92 2.42 2.17 1.60 1.36 1.27 1.23 -0.49 -0.07 -0.81 N₂O 3.24 3.27 3.46 3.31 3.42 3.01 2.40 1.89 1.82 1.79 1.00 1.53 -2.01 NF₃ 4.37 4.45 4.56 4.86 4.38 4.03 3.06 2.88 2.81 2.84 1.03 1.55 -2.06 PF₃ 2.66 2.59 2.75 2.84 2.60 2.39 2.12 1.60 1.54 1.49 0.52 0.85 -1.23 O₃ 2.16 2.29 2.29 2.23 2.15 0.65 -1.35 -2.39 -2.16 -1.56 -3.45 -2.89 1.93 F₂O 4.42 4.52 4.50 4.61 4.43 3.18 1.65 0.44 0.63 1.16 -1.20 -0.73 -0.31 ClF₃ 2.51 2.61 2.66 2.73 2.55 1.48 0.07 -1.25 -1.02 -0.51 -2.67 -2.25 1.20 CF₂CF₂ 2.57 2.65 2.79 3.12 2.47 2.40 1.98 1.67 1.60 1.54 1.19 0.38 -1.65 CF₃CN 3.47 2.71 2.82 3.34 2.23 2.26 1.85 1.49 1.45 1.39 0.08 0.11 -0.96 CH₃CCH 1.68 1.66 1.84 1.95 1.56 1.54 1.32 0.94 0.89 0.82 0.06 0.34 -1.13 CH₂CCH₂ 1.83 1.82 2.00 2.18 1.76 1.70 1.41 1.10 1.06 0.98 0.31 0.39 -0.56 cylC₃H₄ 1.89 1.88 2.05 2.22 1.82 1.75 1.53 1.12 1.07 1.00 0.57 1.09 -1.82 cylC₃H₆ 1.98 1.97 2.16 2.32 1.87 1.84 1.54 1.22 1.17 1.09 0.22 0.50 -0.65 CH₃CH₂CH₃ 1.76 1.77 1.93 2.09 1.68 1.63 1.36 1.10 1.04 0.96 -0.05 0.26 -0.60 CH₃CCCH₃ 1.59 1.61 1.77 1.98 1.52 1.49 1.30 1.01 0.97 0.89 -0.32 0.01 -0.67 cylC₄H₆ 1.80 1.81 1.97 2.31 1.71 1.68 1.41 1.14 1.08 1.01 0.04 0.34 -1.41 isobutane 1.66 1.69 1.85 2.05 1.58 1.55 1.30 1.04 0.99 0.91 -0.26 0.08 -0.56 benzene 3.70 1.60 1.75 2.00 1.50 1.48 1.32 1.08 1.03 0.94 -0.58 -0.06 -0.71 CH₂F₂ 2.12 2.09 2.26 2.30 2.13 1.89 1.71 1.00 0.95 0.91 0.33 0.58 -0.58 CF₃H 2.43 2.43 2.58 2.97 2.36 2.19 1.90 1.02 0.99 1.01 0.40 0.66 -0.60 CH₂Cl₂ 2.05 2.07 2.26 2.24 2.08 1.83 1.41 0.84 0.78 0.74 -0.42 -0.02 -0.49 CCl₃H 2.21 2.25 2.40 2.42 2.33 1.95 1.47 0.82 0.75 0.74 -1.18 -0.75 -0.83 CH₃NO₂ 2.13 2.09 2.25 2.42 2.01 2.12 1.23 0.01 0.21 0.66 -1.34 -0.77 -0.37 CH₃SiH₃ 1.86 1.88 2.06 2.19 1.76 1.71 1.35 0.97 0.91 0.84 -0.03 0.31 -0.53

HCOOH 2.11 2.06 2.23 2.24 2.07 2.39 1.84 1.02 0.98 2.17 0.82 1.33 -0.57 CH₃CONH₂ 1.64 1.66 1.83 1.98 1.59 1.48 1.21 0.66 0.60 0.55 -0.38 -0.04 -0.31 cylNHC₂H₄ 1.92 1.90 2.07 2.26 1.83 1.75 1.53 0.97 0.92 0.87 0.17 0.45 -0.56 NCCN 3.03 3.15 3.26 3.23 3.26 2.28 1.21 1.25 1.17 0.39 -1.63 -1.13 -0.19 CH₃NHCH₃ 1.72 1.71 1.89 2.02 1.65 1.59 1.36 0.98 0.93 0.86 -0.04 0.26 -0.56 CH₂CO 2.02 2.45 2.60 2.59 1.96 1.83 1.53 1.00 0.94 0.88 0.03 0.48 -0.51 cylOC₂H₄ 1.97 1.94 2.12 2.16 1.92 1.79 1.58 1.06 1.01 0.95 0.23 0.49 -0.86 OCHCHO 2.10 2.24 2.35 2.33 2.27 1.39 0.26 -1.05 -0.90 -0.50 -2.82 -2.23 0.69 CH₃CH₂OH 1.81 1.82 1.97 2.15 1.73 1.65 1.38 0.92 0.87 0.81 -0.09 0.23 -0.53 CH₃OCH₃ 1.78 1.77 1.93 2.05 1.74 1.63 1.42 1.02 0.97 0.90 0.02 0.31 -0.58 cylSC₂H₄ 1.95 1.93 2.13 2.16 1.81 1.78 1.47 1.03 0.98 0.91 0.09 0.46 -0.78 CH₃SOCH₃ 1.65 1.67 1.82 2.03 1.58 1.50 1.20 0.77 0.71 0.68 -0.15 0.12 -0.40 CH₂CHF 2.06 2.03 2.21 2.48 1.97 1.88 1.61 1.08 1.03 0.99 0.71 1.21 -0.88 CH₃CH₂Cl 1.84 1.86 2.03 2.27 1.75 1.68 1.32 0.91 0.86 0.80 -0.02 0.32 -0.51 CH₂CHCl 1.91 1.91 2.09 2.32 1.81 1.76 1.42 1.00 0.94 0.90 0.09 0.61 -1.11 CH₃CClO 2.00 1.99 2.15 2.47 1.88 1.61 1.26 0.79 0.73 0.68 -0.72 -0.20 -0.85 prplCl 1.70 1.73 1.90 1.99 1.61 1.56 1.24 0.88 0.83 0.76 -0.51 -0.12 -0.48 NC₃H₉ 1.62 1.64 1.81 2.01 1.59 1.52 1.30 1.00 0.95 0.88 -0.27 0.06 -0.54 cylOC₄H₄ 1.69 1.68 1.84 3.99 1.65 1.56 1.38 1.03 0.98 0.91 -0.05 0.24 -0.74 cylNHC₄H₄ 1.67 1.70 1.83 2.07 1.59 1.54 1.32 0.78 0.72 0.69 -0.22 0.09 -0.51 NO₂ 2.25 2.44 2.43 2.79 2.44 1.29 -0.24 -1.51 -1.31 -0.77 -2.50 -1.95 1.44 SF₆ 2.71 2.85 2.88 4.00 2.72 2.38 1.99 1.03 1.10 1.29 -1.96 -1.56 -1.05 CFCl₃ 2.38 2.43 2.49 2.84 2.69 2.01 1.45 0.50 0.55 0.73 -1.56 -1.17 -0.68 CClF₃ 2.71 2.76 2.90 3.65 2.50 2.52 2.04 1.60 1.54 1.56 0.26 0.59 -1.06 CBrF₃ 2.73 2.73 2.86 3.33 2.87 2.51 2.07 1.11 1.13 1.27 -0.36 0.03 -0.81 HCCF 1.90 1.91 2.07 2.32 1.83 1.73 1.46 0.90 0.86 0.82 0.16 0.46 -0.55 HCCCN 2.94 3.01 2.12 2.07 1.66 2.43 1.25 0.57 0.49 0.49 -1.12 -0.62 -0.36 NCCCCN 1.60 1.75 1.90 1.79 1.87 1.04 0.10 -1.20 -1.06 -0.72 -3.11 -2.60 0.68 C₂N₂ 3.03 3.15 3.26 3.23 3.26 2.28 1.21 1.25 1.17 0.39 -1.63 -1.13 -0.19 C₃O₂ 3.92 3.04 3.04 4.13 4.15 3.04 1.59 1.40 1.31 1.23 -1.14 -0.64 -0.74 FCN 2.45 2.50 2.67 2.61 2.59 2.18 1.64 0.99 0.93 0.93 -0.02 0.36 -0.66 HCCCCH 3.11 1.68 1.83 2.24 1.47 1.43 1.36 1.03 0.98 0.90 -0.60 -0.10 -0.64 H₂CS 2.59 2.64 2.77 2.75 2.72 1.86 0.83 -0.65 -0.47 -0.04 -1.27 -0.83 0.28 HCONH₂ 1.96 1.94 2.12 2.20 1.90 1.74 1.43 0.72 2.43 2.45 0.07 0.34 -0.35 CH₂CHCHO 2.77 2.88 3.00 3.02 2.98 2.18 1.19 -0.15 0.01 0.38 -1.80 -1.21 -0.46 CH₂CCl₂ 2.05 1.96 2.10 2.53 1.92 1.77 1.46 0.99 0.93 0.89 -0.53 -0.01 -1.07 CHFCF₂ 2.17 2.22 2.35 2.76 2.09 1.99 1.70 1.03 0.99 0.98 0.61 0.90 -0.54 CH₂CF₂ 2.09 2.08 2.26 2.37 2.04 1.90 1.64 1.07 1.02 0.97 0.79 0.45 -1.03 CH₃F 2.02 1.99 2.17 2.14 2.01 1.81 1.60 0.98 0.93 0.87 0.41 0.61 -0.58 CF₂Cl₂ 2.63 2.64 2.76 3.03 3.04 2.34 1.90 1.19 1.21 1.29 -0.75 -0.36 -0.90 SiF₂ 2.35 2.36 2.51 2.54 2.52 1.85 1.11 -0.19 -0.09 0.19 -0.56 -0.27 0.10 MSE -2.04 -2.05 -2.17 -2.28 -2.04 -1.59 -0.94 -0.17 -0.20 -0.32 0.75 0.37 MAE 2.04 2.05 2.17 2.28 2.04 1.60 0.96 0.36 0.35 0.41 0.83 0.55 rms 2.29 2.32 2.41 2.49 2.34 1.76 1.03 0.46 0.47 0.55 1.02 0.75

TABLE V: ✏N +1(N ) (in eV) of the EA131 database.

Molecule LSDA PBE BLYP M06L VS98 B3LYP M06-2X !B97 !B97X !B97X-D LB94 LB↵ Ref.

H -2.60 0.51 -0.85 0.41 0.53 -1.12 0.52 0.52 0.53 0.53 -2.48 -2.45 0.75 He 2.49 2.29 2.02 2.54 2.67 2.39 2.67 4.55 4.64 4.30 -2.44 -2.22 -2.63 Li -2.03 -1.34 -1.57 -1.14 -1.58 -1.48 -0.26 0.28 0.27 0.20 -7.79 -7.57 0.62 Be -2.10 -2.02 -1.93 -1.67 -2.08 -1.43 -0.53 0.67 0.54 0.29 -5.36 -5.01 -0.36 B -3.92 -3.62 -3.45 -2.84 -3.56 -2.69 -1.40 0.15 -0.12 -0.57 -8.32 -7.73 0.25 C -6.06 -5.59 -5.34 -4.89 -5.35 -4.29 -2.72 -1.00 -1.38 -1.98 -11.44 -10.68 1.25 N -4.40 -4.15 -4.44 -3.37 -3.82 -3.18 -1.70 0.15 -0.06 -0.51 -10.62 -9.46 -0.22 O -7.18 -6.51 -6.70 -5.21 -6.11 -5.16 -3.04 -1.70 -1.94 -2.48 -14.58 -13.16 1.45 F -10.28 -9.33 -9.43 -7.95 -9.00 -7.59 -4.77 -4.13 -4.32 -4.90 -18.51 -17.01 3.44 Ne 3.65 3.59 3.29 4.45 4.35 3.96 5.17 7.25 7.18 6.84 -2.57 -2.07 -5.31 Na -2.17 -1.45 -1.92 -0.72 -1.12 -1.70 -0.16 0.29 0.29 0.24 -7.45 -7.24 0.54 Mg -1.38 -1.34 -1.20 -0.95 -1.44 -0.92 -0.33 0.59 0.54 0.38 -4.17 -3.85 -0.23 Al -2.91 -2.76 -2.55 -2.28 -2.81 -2.10 -1.25 0.08 -0.07 -0.36 -6.20 -5.80 0.45 Si -4.59 -4.37 -4.11 -4.02 -4.30 -3.51 -2.38 -0.87 -1.11 -1.55 -8.36 -7.90 1.42 P -4.13 -3.73 -3.95 -3.38 -3.74 -3.26 -2.39 -0.55 -0.84 -1.21 -9.37 -8.35 0.74 S -6.11 -5.64 -5.73 -5.21 -5.76 -4.89 -3.51 -2.01 -2.34 -2.79 -11.59 -10.61 2.10 Cl -8.30 -7.75 -7.77 -7.38 -7.70 -6.79 -5.10 -3.65 -4.03 -4.58 -14.03 -13.09 3.69 Ar 0.82 0.84 0.70 2.16 1.25 1.14 2.10 3.74 3.61 3.41 -3.91 -3.52 -2.81 CH₃ -3.60 -2.95 -3.06 -2.37 -2.99 -2.20 -1.19 0.55 0.29 -0.04 -9.39 -8.35 -0.07 CH₄ -0.27 -0.31 -0.42 -0.13 -0.01 -0.15 0.09 1.26 1.36 1.16 -4.28 -3.99 -0.62 NH -4.88 -4.32 -4.51 -3.66 -4.19 -3.31 -1.78 -0.12 -0.38 -0.83 -11.23 -10.03 0.33 NH₂ -5.24 -4.54 -4.62 -3.68 -4.30 -3.45 -1.93 -0.36 -0.64 -1.11 -11.47 -10.33 0.74 NH₃ -0.64 -0.66 -0.77 -0.33 -0.32 -0.42 -0.08 1.28 1.35 1.12 -4.91 -4.56 -0.56 OH -7.27 -6.46 -6.55 -5.33 -6.13 -5.05 -2.94 -1.72 -1.98 -2.53 -14.28 -12.99 1.83 H₂O -0.83 -0.85 -0.99 -0.49 -0.45 -0.59 -0.16 1.28 1.35 1.10 -5.50 -5.10 -0.56 HF -0.83 -0.87 -1.06 -0.50 -0.42 -0.61 -0.15 1.27 1.36 1.11 -5.98 -5.54 -0.63 SiH₃ -3.98 -3.54 -3.59 -3.29 -4.26 -3.01 -2.59 -1.11 -1.18 -1.31 -8.95 -8.18 0.93 SiH₄ -0.39 -0.37 -0.43 0.15 -0.15 -0.13 0.19 1.45 1.48 1.28 -4.48 -4.12 -1.11 PH₃ -0.64 -0.61 -0.67 0.06 -0.35 -0.36 0.03 1.27 1.28 1.09 -4.85 -4.34 -1.21 SH₂ -0.84 -0.79 -0.86 -0.14 -0.50 -0.51 -0.05 1.22 1.23 1.03 -5.32 -4.74 -0.49 HCl -1.14 -1.08 -1.16 -0.59 -0.76 -0.69 -0.10 1.19 1.20 0.99 -5.95 -5.46 -0.52 HCCH -0.60 -0.40 -0.33 -0.02 -0.14 0.11 0.24 1.27 1.38 1.21 -5.55 -4.88 -1.90 CH₂CH₂ -1.33 -1.12 -1.01 -0.81 -0.88 -0.36 0.19 1.46 1.56 1.35 -6.39 -5.67 -1.86 CH₃CH₃ -0.36 -0.38 -0.45 -0.18 -0.04 -0.17 0.05 1.29 1.38 1.18 -4.44 -4.10 -0.62 HCN -1.33 -1.11 -1.06 -0.73 -0.86 -0.35 0.02 1.14 1.26 1.08 -6.63 -5.97 -0.48 CO -2.26 -2.01 -1.95 -1.64 -1.76 -1.13 0.27 1.77 1.54 1.08 -7.82 -7.15 -1.50 HCO -3.81 -3.46 -3.51 -3.34 -3.38 -2.72 -1.52 0.14 -0.12 -0.57 -9.45 -8.66 0.02 CH₂O -2.94 -2.68 -2.59 -2.31 -2.44 -1.77 -0.36 1.16 0.92 0.46 -8.58 -7.83 -0.55 CH₃OH -0.62 -0.61 -0.70 -0.33 -0.20 -0.35 -0.07 1.18 1.28 1.08 -5.17 -4.74 -0.55 N₂ -2.22 -1.96 -1.92 -1.65 -1.70 -1.02 0.63 2.10 1.81 1.29 -8.04 -7.36 -2.24 NH₂NH₂ -0.93 -0.91 -0.98 -0.54 -0.51 -0.60 -0.26 1.20 1.25 1.01 -5.33 -4.93 -0.45 NO -4.61 -4.25 -4.17 -3.96 -4.08 -3.20 -1.48 0.03 -0.29 -0.87 -10.76 -10.06 -0.42 O₂ -4.91 -4.53 -4.54 -4.23 -4.18 -3.48 -1.66 -0.24 -0.56 -1.13 -11.52 -10.58 -0.08 HOOH -1.95 -1.68 -1.68 -1.14 -1.39 -0.71 -0.08 1.42 1.50 1.25 -8.03 -7.34 -0.92

F₂ -6.28 -5.87 -5.83 -5.47 -5.76 -4.59 -2.26 -1.37 -1.59 -2.15 -13.51 -12.73 0.42 CO₂ -0.92 -0.86 -0.95 -0.39 -0.34 -0.53 -0.06 1.50 1.55 1.30 -6.80 -6.08 -0.65 P₂ -3.56 -3.43 -3.26 -3.15 -3.38 -2.80 -1.75 -0.42 -0.62 -0.95 -7.66 -7.19 0.48 S₂ -4.79 -4.53 -4.43 -4.24 -4.44 -3.87 -2.83 -1.29 -1.54 -1.94 -9.58 -8.90 1.53 Cl₂ -4.48 -4.27 -4.16 -3.98 -4.14 -3.46 -2.03 -0.63 -0.89 -1.34 -9.48 -9.04 0.75 NaCl -2.14 -2.26 -2.38 -1.83 -1.72 -2.02 -1.65 -0.38 -0.28 -0.45 -6.47 -6.12 0.65 SiO -3.00 -2.86 -2.75 -2.54 -2.84 -2.25 -1.21 0.20 0.01 -0.33 -7.32 -6.82 0.03 CS -3.60 -3.42 -3.28 -3.13 -3.25 -2.63 -1.36 0.12 -0.12 -0.55 -8.34 -7.79 -0.09 ClO -6.40 -5.98 -5.90 -5.68 -5.76 -4.98 -3.55 -2.04 -2.28 -2.79 -12.15 -11.36 2.19 ClF -4.72 -4.47 -4.37 -4.13 -4.33 -3.52 -1.86 -0.53 -0.79 -1.27 -10.36 -9.81 0.44 SiH₃SiH₃ -0.70 -0.61 -0.60 -0.06 -0.43 -0.28 0.07 1.38 1.38 1.19 -4.92 -4.39 -0.69 CH₃Cl -0.95 -0.87 -0.90 -0.54 -0.58 -0.47 -0.09 1.15 1.22 1.02 -5.76 -5.26 -0.51 CH₃SH -0.88 -0.83 -0.85 -0.41 -0.54 -0.48 -0.10 1.19 1.24 1.03 -5.29 -4.82 -0.50 SO₂ -4.64 -4.42 -4.33 -4.25 -4.35 -3.76 -2.43 -0.95 -1.20 -1.66 -10.16 -9.57 0.81 BF₃ -0.77 -0.75 -0.85 -0.42 -0.23 -0.45 -0.10 1.49 1.56 1.32 -6.94 -6.16 -1.04 BCl₃ -3.00 -2.74 -2.57 -2.38 -2.49 -2.01 -0.95 0.67 0.43 0.03 -7.98 -7.35 -0.17 AlCl₃ -2.50 -2.23 -2.17 -1.62 -2.10 -1.70 -1.00 0.51 0.39 0.18 -7.13 -6.64 0.06 CF₄ 0.00 -0.04 -0.16 0.08 0.59 0.22 0.46 2.23 2.31 2.04 -4.92 -4.56 -1.33 CCl₄ -2.92 -2.76 -2.65 -2.51 -2.76 -1.97 -0.69 0.79 0.56 0.14 -7.80 -7.36 -0.46 OCS -2.15 -1.94 -1.83 -1.55 -1.71 -1.23 -0.02 1.45 1.21 0.81 -7.35 -6.77 -0.74 CS₂ -3.00 -2.85 -2.70 -2.52 -2.71 -2.24 -1.21 0.13 -0.05 -0.37 -7.64 -7.13 0.01 CF₂O -2.14 -1.79 -1.75 -1.38 -1.49 -0.94 0.07 1.73 1.79 1.37 -8.62 -7.85 -2.37 SiF₄ -1.30 -1.15 -1.21 -0.67 -0.70 -0.72 -0.16 1.49 1.49 1.24 -6.65 -6.15 -0.81 N₂O -1.84 -1.57 -1.54 -1.23 -1.30 -0.83 0.49 2.10 1.84 1.37 -7.92 -7.24 -2.01 NF₃ -1.35 -1.03 -1.08 -0.52 -0.73 0.01 1.32 3.05 2.85 2.36 -8.05 -7.46 -2.06 PF₃ -1.08 -0.88 -0.82 -0.46 -0.68 -0.30 0.37 1.82 1.82 1.54 -6.23 -5.69 -1.23 O₃ -6.52 -6.24 -6.20 -6.25 -6.20 -5.65 -4.16 -2.74 -3.00 -3.48 -12.94 -12.23 1.93 F₂O -4.69 -4.32 -4.32 -3.97 -4.18 -3.24 -1.14 -0.02 -0.28 -0.82 -11.60 -10.90 -0.31 ClF₃ -5.16 -4.88 -4.83 -4.67 -4.84 -4.14 -2.55 -1.18 -1.43 -1.91 -11.37 -10.81 1.20 CF₂CF₂ -0.68 -0.50 -0.59 -0.18 -0.12 -0.19 0.15 1.87 1.91 1.67 -7.06 -6.31 -1.65 CF₃CN -2.28 -1.96 -1.87 -1.56 -1.73 -1.15 0.17 1.73 1.48 1.03 -8.04 -7.37 -0.96 CH₃CCH -0.43 -0.45 -0.53 -0.22 -0.10 -0.24 -0.02 1.16 1.25 1.07 -5.00 -4.35 -1.13 CH₂CCH₂ -1.03 -0.85 -0.76 -0.58 -0.59 -0.16 0.07 1.33 1.42 1.22 -6.03 -5.37 -0.56 cylC₃H₄ -1.33 -1.10 -0.99 -0.71 -0.80 -0.34 0.19 1.38 1.49 1.30 -6.42 -5.68 -1.82 cylC₃H₆ -0.26 -0.27 -0.33 -0.11 0.10 -0.04 0.13 1.45 1.54 1.33 -4.40 -4.03 -0.65 CH₃CH₂CH₃ -0.43 -0.42 -0.47 -0.21 -0.14 -0.19 0.03 1.29 1.36 1.17 -4.49 -4.13 -0.60 CH₃CCCH₃ -0.48 -0.48 -0.55 -0.24 -0.11 -0.27 -0.04 1.20 1.29 1.09 -4.69 -4.20 -0.67 cylC₄H₆ -0.85 -0.66 -0.55 -0.36 -0.39 -0.08 0.09 1.36 1.45 1.25 -5.92 -5.20 -1.41 isobutane -0.54 -0.51 -0.54 -0.26 -0.39 -0.25 -0.01 1.25 1.32 1.13 -4.63 -4.24 -0.56 benzene -1.46 -1.23 -1.08 -0.99 -0.96 -0.52 0.01 1.26 1.34 1.15 -6.48 -5.77 -0.71 CH₂F₂ -0.31 -0.34 -0.46 -0.23 0.06 -0.17 0.04 1.27 1.38 1.18 -4.85 -4.43 -0.58 CF₃H -0.28 -0.30 -0.43 -0.19 0.13 -0.13 0.08 1.34 1.45 1.26 -4.94 -4.54 -0.60 CH₂Cl₂ -1.62 -1.46 -1.40 -1.10 -1.24 -0.80 -0.13 1.17 1.20 0.98 -6.53 -6.03 -0.49 CCl₃H -2.23 -2.07 -1.98 -1.75 -1.96 -1.31 -0.21 1.17 1.08 0.75 -7.12 -6.64 -0.83 CH₃NO₂ -3.44 -3.18 -3.13 -2.98 -3.03 -2.44 -0.97 0.44 0.20 -0.26 -9.41 -8.71 -0.37 CH₃SiH₃ -0.70 -0.64 -0.65 -0.24 -0.41 -0.33 -0.02 1.24 1.30 1.10 -4.85 -4.42 -0.53

HCOOH -1.79 -1.51 -1.45 -1.13 -1.25 -0.66 0.02 1.39 1.47 1.25 -7.58 -6.83 -0.57 CH₃CONH₂ -0.98 -0.91 -0.96 -0.60 -0.63 -0.62 -0.33 0.98 1.05 0.85 -6.39 -5.67 -0.31 cylNHC₂H₄ -0.52 -0.50 -0.56 -0.29 -0.12 -0.24 -0.01 1.27 1.36 1.16 -4.89 -4.46 -0.56 NCCN -3.81 -3.54 -3.41 -3.24 -3.30 -2.77 -1.45 0.00 -0.26 -0.69 -9.17 -8.54 -0.19 CH₃NHCH₃ -0.53 -0.51 -0.56 -0.25 -0.23 -0.26 -0.02 1.21 1.29 1.10 -4.70 -4.30 -0.56 CH₂CO -2.37 -2.14 -2.05 -1.81 -1.84 -1.29 -0.01 1.29 1.33 0.87 -7.87 -7.19 -0.51 cylOC₂H₄ -0.30 -0.32 -0.41 -0.16 0.04 -0.12 0.08 1.33 1.43 1.23 -4.53 -4.17 -0.86 OCHCHO -4.73 -4.44 -4.32 -4.14 -4.27 -3.59 -2.17 -0.69 -0.96 -1.43 -10.41 -9.68 0.69 CH₃CH₂OH -0.63 -0.62 -0.69 -0.33 -0.24 -0.35 -0.08 1.19 1.28 1.08 -5.06 -4.64 -0.53 CH₃OCH₃ -0.46 -0.45 -0.51 -0.22 -0.21 -0.22 0.02 1.26 1.34 1.14 -4.65 -4.23 -0.58 cylSC₂H₄ -1.12 -0.97 -0.90 -0.61 -0.72 -0.35 0.04 1.34 1.41 1.21 -5.91 -5.33 -0.78 CH₃SOCH₃ -0.69 -0.67 -0.70 -0.40 -0.47 -0.42 -0.20 1.08 1.16 0.97 -5.25 -4.66 -0.40 CH₂CHF -1.26 -1.02 -0.95 -0.74 -0.81 -0.31 0.13 1.38 1.48 1.28 -6.61 -5.89 -0.88 CH₃CH₂Cl -0.75 -0.67 -0.69 -0.37 -0.39 -0.34 -0.07 1.20 1.28 1.08 -5.51 -4.98 -0.51 CH₂CHCl -1.67 -1.45 -1.34 -1.15 -1.24 -0.72 0.08 1.30 1.39 1.20 -6.74 -6.05 -1.11 CH₃CClO -2.57 -2.34 -2.22 -1.99 -2.09 -1.49 -0.19 1.10 1.09 0.64 -8.03 -7.35 -0.85 prplCl -0.90 -0.81 -0.80 -0.49 -0.63 -0.43 -0.13 1.17 1.23 1.03 -5.57 -5.05 -0.48 NC₃H₉ -0.58 -0.55 -0.58 -0.25 -0.48 -0.28 -0.03 1.22 1.28 1.09 -4.62 -4.23 -0.54 cylOC₄H₄ -1.09 -0.87 -0.77 -0.64 -0.63 -0.19 0.09 1.29 1.39 1.20 -6.29 -5.60 -0.74 cylNHC₄H₄ -0.55 -0.57 -0.63 -0.34 -0.13 -0.32 -0.12 1.15 1.24 1.04 -5.41 -4.71 -0.51 NO₂ -5.47 -5.08 -5.09 -4.82 -4.87 -4.37 -3.06 -1.45 -1.71 -2.18 -11.66 -10.90 1.44 SF₆ -2.77 -2.43 -2.47 -1.98 -2.06 -1.63 -0.17 1.31 1.13 0.69 -9.56 -9.06 -1.05 CFCl₃ -2.67 -2.49 -2.39 -2.21 -2.42 -1.72 -0.46 1.06 0.82 0.40 -7.71 -7.25 -0.68 CClF₃ -1.55 -1.32 -1.30 -0.91 -1.11 -0.60 0.38 1.97 1.88 1.52 -7.16 -6.62 -1.06 CBrF₃ -2.16 -1.92 -1.91 -1.43 -1.73 -1.29 -0.16 1.46 1.25 0.86 -7.66 -7.11 -0.81 HCCF -0.71 -0.67 -0.73 -0.28 -0.22 -0.31 0.05 1.16 1.26 1.09 -5.50 -5.07 -0.55 HCCCN -2.92 -2.67 -2.54 -2.38 -2.43 -1.94 -0.77 0.69 0.46 0.07 -8.06 -7.42 -0.36 NCCCCN -4.24 -3.97 -3.81 -3.72 -3.73 -3.29 -2.18 -0.76 -0.99 -1.37 -9.45 -8.82 0.68 C₂N₂ -3.81 -3.54 -3.41 -3.24 -3.30 -2.77 -1.45 0.00 -0.26 -0.69 -9.17 -8.54 -0.19 C₃O₂ -2.83 -2.55 -2.44 -2.30 -2.28 -1.92 -0.79 0.68 0.44 0.05 -8.49 -7.84 -0.74 FCN -1.65 -1.52 -1.58 -0.96 -1.05 -1.02 -0.32 1.23 1.23 0.95 -6.85 -6.40 -0.66 HCCCCH -2.06 -1.84 -1.70 -1.53 -1.59 -1.13 -0.08 1.19 1.18 0.82 -7.00 -6.35 -0.64 H₂CS -3.81 -3.63 -3.48 -3.37 -3.48 -2.85 -1.67 -0.19 -0.41 -0.81 -8.66 -8.04 0.28 HCONH₂ -1.02 -0.77 -0.85 -0.50 -0.49 -0.52 -0.24 1.08 1.17 0.95 -6.59 -5.85 -0.35 CH₂CHCHO -3.32 -3.07 -2.93 -2.81 -2.87 -2.27 -1.07 0.40 0.18 -0.23 -8.68 -7.95 -0.46 CH₂CCl₂ -1.92 -1.70 -1.58 -1.38 -1.50 -1.00 0.01 1.35 1.33 0.99 -6.96 -6.31 -1.07 CHFCF₂ -1.06 -0.77 -0.74 -0.46 -0.56 -0.22 0.03 1.35 1.45 1.25 -7.05 -6.32 -0.54 CH₂CF₂ -1.01 -0.75 -0.70 -0.41 -0.51 -0.16 0.07 1.38 1.47 1.27 -6.67 -5.95 -1.03 CH₃F -0.31 -0.35 -0.47 -0.21 0.00 -0.18 0.03 1.23 1.34 1.14 -4.93 -4.39 -0.58 CF₂Cl₂ -2.17 -1.97 -1.90 -1.63 -1.84 -1.21 0.02 1.57 1.35 0.93 -7.44 -6.95 -0.90 SiF₂ -3.18 -3.01 -2.90 -2.76 -3.03 -2.40 -1.32 0.13 -0.07 -0.43 -7.80 -7.27 0.10 MSE 2.66 2.43 2.44 2.06 2.20 1.85 0.98 -0.39 -0.31 0.00 7.79 7.19

MAE 2.66 2.45 2.44 2.08 2.22 1.85 1.02 0.49 0.52 0.54 7.79 7.19

rms 2.97 2.72 2.70 2.37 2.55 2.07 1.11 0.59 0.62 0.63 8.06 7.43

TABLE VI: HOMO-LUMO gaps (in eV) of the FG131 database.

Molecule LSDA PBE BLYP M06L VS98 B3LYP M06-2X !B97 !B97X !B97X-D LB94 LB↵ Ref.

H 4.72 8.11 6.55 8.33 8.24 7.66 10.84 12.44 12.15 11.59 9.48 9.00 12.86 He 18.01 18.05 17.93 19.07 18.83 20.39 23.30 25.68 25.54 24.57 20.71 20.00 27.23 Li 1.13 1.88 1.46 1.97 1.61 2.17 3.93 5.60 5.57 5.41 -2.55 -2.50 4.22 Be 3.50 3.59 3.54 4.03 3.58 4.89 6.72 9.43 9.17 8.58 3.35 3.40 9.66 B 0.19 0.55 0.62 1.61 0.54 2.48 4.77 8.07 7.61 6.67 -0.16 0.03 7.99 C 0.08 0.52 0.61 1.47 0.86 3.05 6.12 9.37 8.75 7.59 -0.52 -0.18 9.97 N 4.02 4.17 3.65 5.42 4.74 6.61 10.08 13.09 12.67 11.64 3.28 4.03 14.74 O 0.29 1.10 0.93 2.79 1.26 4.12 8.18 10.68 10.18 9.01 -0.28 0.02 12.14 F 0.12 0.99 0.91 2.78 1.35 4.73 10.06 11.30 10.92 9.73 -0.81 -0.29 13.98 Ne 17.25 16.97 16.69 18.51 18.06 19.66 23.85 25.98 25.81 24.92 18.77 18.46 26.91 Na 0.91 1.58 0.98 2.21 1.69 1.78 4.01 5.11 5.20 5.12 -1.92 -2.04 4.14 Mg 3.39 3.36 3.36 3.74 3.22 4.37 5.85 7.93 7.85 7.46 3.68 3.60 7.76 Al 0.09 0.33 0.29 0.74 0.26 1.52 3.06 5.96 5.70 5.11 -0.41 -0.24 5.53 Si -0.02 0.24 0.21 0.54 0.42 1.77 3.86 7.06 6.61 5.76 -0.52 -0.29 6.73

P 2.16 2.57 2.02 3.04 2.77 3.87 5.96 9.53 8.93 8.05 0.65 1.44 9.78

S 0.04 0.51 0.32 0.87 0.37 2.31 5.00 8.07 7.48 6.52 -0.64 -0.35 8.23 Cl -0.07 0.39 0.26 0.87 0.55 2.57 5.86 8.79 8.12 6.98 -0.76 -0.41 9.30 Ar 11.23 11.14 10.86 12.74 11.78 12.82 15.67 18.64 18.16 17.33 11.85 11.76 18.65 CH₃ 1.79 2.48 2.16 3.26 2.47 4.27 6.64 9.96 9.44 8.55 0.67 1.22 9.86 CH₄ 9.21 9.14 8.97 9.66 9.58 10.63 12.51 15.18 14.96 14.16 10.08 9.88 15.06 NH 3.10 3.60 3.23 4.61 3.93 6.06 9.49 12.36 11.86 10.81 1.99 2.80 13.17 NH₂ 1.97 2.68 2.55 3.76 2.93 5.11 8.35 11.29 10.71 9.65 1.17 1.60 11.34 NH₃ 5.64 5.52 5.34 6.13 5.96 7.08 9.23 11.92 11.68 10.85 6.59 6.29 11.54 OH 0.16 0.92 0.83 2.27 1.24 3.97 8.14 10.44 9.91 8.74 -0.63 -0.22 11.27 H₂O 6.57 6.39 6.21 7.04 6.93 8.25 10.80 13.30 13.08 12.21 7.65 7.36 13.35 HF 9.00 8.78 8.58 9.55 9.44 10.95 13.93 16.00 15.86 15.01 10.40 10.09 16.91 SiH₃ 1.32 1.83 1.54 2.10 1.17 3.13 4.63 7.68 7.41 6.85 0.15 0.58 7.95 SiH₄ 8.14 8.15 8.01 8.97 8.54 9.54 11.27 14.11 13.85 13.10 8.43 8.36 14.03 PH₃ 6.13 6.11 5.93 6.91 6.45 7.32 8.99 11.77 11.54 10.85 6.32 6.33 11.82 SH₂ 5.57 5.52 5.30 6.26 5.93 6.82 8.72 11.52 11.24 10.49 5.56 5.65 11.00 HCl 7.02 6.97 6.76 7.70 7.43 8.55 10.81 13.56 13.25 12.43 7.06 7.05 13.36 HCCH 6.78 6.80 6.71 7.37 7.07 8.30 9.98 12.48 12.30 11.58 6.70 6.74 13.43 CH₂CH₂ 5.60 5.62 5.56 6.07 5.85 7.26 9.29 12.02 11.83 11.10 5.46 5.49 12.57 CH₃CH₃ 7.80 7.80 7.68 8.32 8.24 9.28 11.06 13.72 13.53 12.77 8.61 8.48 13.41 HCN 7.87 7.91 7.82 8.52 8.20 9.78 11.83 14.39 14.20 13.42 7.71 7.84 14.31 CO 6.87 7.04 7.06 7.70 7.46 9.41 12.56 15.52 14.98 13.89 6.54 6.72 15.57 HCO 1.31 1.69 1.59 2.00 1.82 3.80 6.52 9.54 9.05 8.06 0.97 1.30 9.56 CH₂O 3.41 3.58 3.64 4.27 3.91 5.91 9.16 11.74 11.28 10.28 3.27 3.43 11.56 CH₃OH 5.75 5.65 5.51 6.22 6.15 7.37 9.58 11.94 11.77 11.00 6.70 6.50 11.67 N₂ 8.21 8.32 8.35 8.88 8.75 10.96 14.62 17.27 16.72 15.58 7.85 8.12 17.88 NH₂NH₂ 4.44 4.39 4.27 5.03 4.88 6.02 8.12 10.86 10.63 9.81 5.33 5.11 10.29 NO -0.04 0.28 0.35 0.71 0.51 3.00 6.57 9.18 8.64 7.48 -0.24 -0.05 10.11 O₂ 2.06 2.31 2.29 3.07 2.94 5.27 9.38 11.55 11.03 9.88 1.81 2.26 12.52 HOOH 4.66 4.78 4.76 5.62 5.20 7.41 10.21 12.66 12.48 11.63 4.57 4.59 12.65

F₂ 3.42 3.62 3.67 4.57 3.97 6.98 11.97 13.27 12.88 11.75 3.24 3.31 15.53 CO₂ 8.41 8.23 8.04 8.99 8.84 9.94 12.27 14.91 14.73 13.95 8.51 8.58 14.58 P₂ 3.71 3.71 3.65 4.06 3.87 5.06 7.27 10.06 9.69 8.96 3.46 3.56 10.19 S₂ 1.05 1.30 1.20 1.59 1.56 2.95 5.30 8.41 7.87 6.95 0.55 0.96 7.96 Cl₂ 2.96 3.06 3.03 3.53 3.34 5.03 8.06 10.87 10.31 9.30 2.85 2.86 10.93 NaCl 3.30 3.04 2.82 3.55 3.62 4.32 6.19 8.87 8.68 7.96 3.35 3.21 8.64 SiO 4.61 4.62 4.62 5.07 4.76 6.37 8.89 11.64 11.26 10.44 4.74 4.82 11.60 CS 3.85 3.98 4.02 4.42 4.33 6.05 8.86 11.90 11.37 10.37 3.62 3.81 11.58 ClO -0.03 0.32 0.33 0.72 0.57 2.76 5.95 8.69 8.20 7.13 -0.26 -0.06 8.85 ClF 3.28 3.40 3.40 3.99 3.71 5.72 9.19 11.80 11.26 10.19 3.08 3.14 12.43 SiH₃SiH₃ 6.56 6.58 6.45 7.26 6.99 7.82 9.34 12.19 11.97 11.32 6.37 6.53 11.33 CH₃Cl 6.25 6.24 6.09 6.81 6.65 7.80 9.79 12.46 12.23 11.45 6.28 6.30 12.01 CH₃SH 4.76 4.74 4.58 5.28 5.11 6.10 7.90 10.69 10.45 9.72 4.89 4.88 10.01 SO₂ 3.64 3.66 3.68 3.96 3.83 5.67 8.72 11.40 10.93 9.94 3.51 3.61 11.74 BF₃ 9.55 9.32 9.18 10.07 10.09 11.51 14.41 16.50 16.40 15.59 10.04 10.12 17.22 BCl₃ 4.85 4.98 4.98 5.57 5.41 6.85 9.56 12.58 12.02 11.05 4.68 4.87 12.07 AlCl₃ 5.66 5.79 5.68 6.66 6.12 7.43 9.77 12.68 12.25 11.48 5.73 5.76 12.13 CF₄ 10.68 10.37 10.22 11.00 11.30 12.60 15.43 17.66 17.57 16.74 12.60 12.26 17.85 CCl₄ 4.90 4.93 4.88 5.42 5.22 6.87 9.82 12.69 12.15 11.14 4.86 4.86 11.97 OCS 5.51 5.56 5.50 6.11 5.87 7.23 9.85 12.67 12.21 11.34 5.20 5.29 12.13 CS₂ 3.94 3.97 3.92 4.39 4.21 5.38 7.63 10.32 9.92 9.20 3.74 3.81 10.19 CF₂O 6.63 6.74 6.71 7.51 7.18 9.21 12.39 14.93 14.76 13.76 6.39 6.52 16.08 SiF₄ 9.66 9.54 9.43 10.46 10.26 11.82 14.86 17.10 16.90 16.09 10.87 10.66 16.95 N₂O 6.81 6.84 6.77 7.42 7.14 8.80 11.79 14.54 14.07 13.11 6.56 6.62 15.01 NF₃ 7.28 7.42 7.36 8.29 7.95 10.11 13.46 16.18 15.75 14.69 7.17 7.11 15.76 PF₃ 6.43 6.48 6.48 7.12 6.83 8.28 10.41 13.26 13.04 12.24 6.72 6.79 13.00 O₃ 1.72 1.79 1.80 2.05 1.96 4.07 7.52 10.04 9.55 8.49 1.46 1.55 11.06 F₂O 3.22 3.40 3.43 4.17 3.77 6.49 11.06 12.80 12.34 11.20 3.13 3.15 13.82 ClF₃ 3.02 3.12 3.13 3.63 3.39 5.49 9.17 11.50 11.01 9.96 3.02 3.01 11.79 CF₂CF₂ 5.88 5.81 5.67 6.32 6.30 7.42 9.40 12.30 12.13 11.38 5.72 5.81 12.45 CF₃CN 7.49 7.61 7.57 8.26 7.94 9.65 12.72 15.63 15.08 14.04 7.22 7.43 15.39 CH₃CCH 6.21 6.04 5.82 6.46 6.37 7.24 8.97 11.57 11.39 10.67 6.49 6.54 11.69 CH₂CCH₂ 5.69 5.71 5.66 6.13 5.96 7.35 9.03 11.71 11.54 10.82 5.55 5.60 10.83 cylC₃H₄ 4.90 5.01 4.99 5.55 5.27 6.71 8.70 11.26 11.11 10.41 4.79 4.90 11.87 cylC₃H₆ 6.97 6.80 6.61 7.15 7.24 8.11 9.73 12.56 12.37 11.61 7.64 7.48 11.64 CH₃CH₂CH₃ 7.30 7.33 7.25 7.86 7.73 8.81 10.56 13.22 13.02 12.28 8.12 8.00 12.72 CH₃CCCH₃ 5.58 5.45 5.24 5.88 5.78 6.64 8.34 10.98 10.79 10.08 6.21 6.12 10.46 cylC₄H₆ 5.33 5.38 5.34 5.82 5.62 6.84 8.45 11.11 10.94 10.24 5.20 5.25 11.14 isobutane 7.04 7.06 6.99 7.60 7.36 8.53 10.25 12.93 12.74 12.00 7.77 7.69 12.28 benzene 5.08 5.10 5.06 5.43 5.32 6.56 8.43 10.95 10.83 10.21 4.96 4.98 10.16 CH₂F₂ 7.94 7.81 7.69 8.27 8.37 9.61 11.80 14.03 13.92 13.16 9.39 9.24 14.15 CF₃H 9.23 9.05 8.92 9.51 9.71 10.89 13.13 15.34 15.24 14.48 10.78 10.60 15.44 CH₂Cl₂ 5.86 5.92 5.86 6.49 6.30 7.76 10.05 12.75 12.49 11.70 5.80 5.84 12.18 CCl₃H 5.31 5.36 5.29 5.91 5.69 7.25 10.00 12.76 12.37 11.47 5.26 5.29 12.38 CH₃NO₂ 3.67 3.74 3.73 4.23 4.04 6.07 9.66 11.98 11.50 10.47 3.44 3.55 11.94 CH₃SiH₃ 7.30 7.27 7.14 7.88 7.66 8.67 10.35 13.18 12.96 12.23 7.60 7.60 12.35