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Table A.1

Ionization potentials in eV, computed at the CCSD(T)/CBS, CAM-B3LYP/aug-cc-pVQZ and from NIST.

Molecule IP (CCSD(T)) IP (DFT) IP15 (NIST)
Diatomic IP (CCSD(T)) IP (DFT) IP (NIST)
C2 15.31 12.34 11.40
CH 10.65 11.03 10.64
CN 13.82 15.40 13.60
CO 14.13 14.24 14.01
CP 11.79
CS 11.45
H2 16.45 15.42
HS 11.89 12.29 10.42
N2 15.66 16.02 15.58
NH 11.68 11.52
NO 9.73 9.68 9.26
NS 8.95 9.17
O2 11.35 10.85 12.07
OH 15.60 16.27 13.02
PH 9.05 8.79 10.15
PN 11.89
PO 8.48 8.59 8.39
S2 8.83 8.59 9.36
SO 9.56 9.33 10.29
Triatomic IP (CCSD(T)) IP (DFT) IP (NIST)
C3 11.95 12.64 12.60
CCN 11.21
CCO 10.60 10.25
CH2 10.65 9.91 10.40
CNO 12.77 12.86 11.76
CO2 13.95 13.90 13.78
H2O 12.80 12.69 12.62
H2S 10.52 10.43 10.46
HCN 14.08 13.56 13.60
HCO 9.33 8.37 8.12
HNC 12.18 12.16
HNO 10.61 10.18
HPO 10.53 10.36
N2O 13.05 12.93 12.89
NH2 12.53 12.79
NO2 8.37 8.21 9.59
O2H 11.96 12.06 11.35
O3 13.02 12.77 12.53
OCN 13.35 13.64
OCS 11.39 11.18 11.18
PH2 9.83 9.94 9.82
SO2 12.58 12.44 12.35
4-atomic IP (CCSD(T)) IP (DFT) IP (NIST)
C2H2 11.54 11.28 11.40
C2N2 14.74 13.25 13.37
C3N 14.35 15.42
C4 10.56
CH3 9.81 9.92 9.84
H2C3O 10.59
H2CN 10.63 10.67
H2CO 11.04 10.88 10.88
H2CS 9.50 9.30 9.38
HC2N 10.79 10.08
HC2O 11.05 11.14 9.50
HCNS 9.20 9.01
HNCS 10.15 9.86
HOCO 9.77 8.27 8.20
HOOH 11.13 10.88 10.58
HSCN 11.07 10.83
HSSH 10.21 9.12 10.01
NCSH 11.07 10.83
NH3 11.04 10.22 10.07
NO3 12.70 13.98
SO3 13.02 13.05 12.80
5-atomic IP (CCSD(T)) IP (DFT) IP (NIST)
C2H3 8.73
C2H3CHO 9.99
C4H 14.39
CH2NH 9.92
CH2OH 7.62
CH2PH 10.04
CH2SH 7.63
CH3O 8.89
CH3S 10.24
CH4 12.72
H2CCN 10.42
H2CCS 8.86
HC3N 11.48
HC3O 11.26
HCCCO 7.57
HCCNC 11.04
HCNCC 11.09
N2H3 7.81
6-atomic IP (CCSD(T)) IP (DFT) IP (NIST)
C2H4 10.40
C3H3 8.76
CH2CCO 9.02
CH2NH2 6.28
CH3NCO 9.59
CH3NH 15.09
CH3OH 10.80
HCOCHO 10.16
HNCHSH 9.71
N2H4 6.82
NC4N 11.67
NH2CHO 10.13
NH2CHS 8.54
c-H2C3O 9.45
l-HC4H 9.96
7-atomic IP (CCSD(T)) IP (DFT) IP (NIST)
C2H5 8.19
CH2CCH2 7.24
CH2CHCN 10.72
CH3CHS 8.85
CH3NH2 9.00
8-atomic IP (CCSD(T)) IP (DFT) IP (NIST)
C2H3NH2 7.98
C2H6 11.59
C3H5 7.77
C4H4 9.32
CH3C3N 10.59
CH3COCN 11.16
CH3OCH2 7.05
HCOOCH3 10.74
HNCCC 9.80
NC6N 10.69
l-HC6H 9.26
9-atomic IP (CCSD(T)) IP (DFT) IP (NIST)
C4H5 7.96
C5H4 10.03
C8H 8.81
CH2CCCCH2 8.55
CH3C4H 9.26
CH3OCH3 9.85
l-C3H6 9.57
10-atomic and more IP (CCSD(T)) IP (DFT) IP (NIST)
C10H2 8.50
C2H5CHO 9.92
C3H5CN 10.00
C3H7 10.99
C3H8 10.99
C4H10 10.89
C4H7 7.58
C4H8 10.89
C5H5 7.80
C5H6 8.74
C5H7 7.42
C5H8 8.35
C6H4 8.74
C6H7 7.31
C6H8 8.70
C7H4 7.98
C8H2 8.81
C8H6 8.65
CH2CHCHCH2 8.80
CH3C6H 8.73
CH3CCH 10.21
CH3CH2OH 10.38
CH3COCH3 9.64
c-C6H6 9.17
C14H10 7.21
C5H12 10.76
C6H10 8.27
C6H12 9.29
C6H14 10.77
C6H9 6.97
C7H8 9.09

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