National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to

return to home page

XVII.C.1. (III.D.6.)

Calculated Adiabatic Ionization Energies

Species Name
H Hydrogen atom
D Deuterium atom
He Helium atom
H2 Hydrogen diatomic
HeH Helium hydride
Li Lithium atom
Be Beryllium atom
B Boron atom
C Carbon atom
N Nitrogen atom
O Oxygen atom
F Fluorine atom
Ne Neon atom
Na Sodium atom
Mg Magnesium atom
Al Aluminum atom
Si Silicon atom
P Phosphorus atom
S Sulfur atom
Cl Chlorine atom
Ar Argon atom
K Potassium atom
Ca Calcium atom
Sc Scandium atom
Ti Titanium atom
V Vanadium atom
Cu Copper atom
Zn Zinc atom
Ga Gallium atom
Ge Germanium atom
As Arsenic atomic
Se Selenium atom
Br Bromine atom
Kr Krypton atom
I Iodine atom
LiH Lithium Hydride
BeH beryllium monohydride
BH Boron monohydride
CH Methylidyne
NH Imidogen
OH Hydroxyl radical
HF Hydrogen fluoride
NeH neon hydrogen
NaH sodium hydride
MgH magnesium monohydride
AlH aluminum monohydride
SiH Silylidyne
PH phosphorus monohydride
HS Mercapto radical
HCl Hydrogen chloride
KH Potassium hydride
CaH Calcium monohydride
ScH Scandium monohydride
CrH Chromium hydride
ZnH Zinc monohydride
GaH Gallium monohydride
GeH germylidene
AsH Arsenic monohydride
HSe Selenium monohydride
HBr hydrogen bromide
BeH2 beryllium dihydride
BH2 boron dihydride
CH2 Methylene
NH2 Amino radical
H2O Water
AlH2 aluminum dihydride
SiH2 silicon dihydride
PH2 Phosphino radical
H2S Hydrogen sulfide
AsH2 Arsenic dihydride
H2Se Hydrogen selenide
BH3 boron trihydride
CH3 Methyl radical
NH3 Ammonia
AlH3 aluminum trihydride
SiH3 Silyl radical
PH3 Phosphine
GeH3 Germyl radical
AsH3 Arsine
CH4 Methane
SiH4 Silane
Li2 Lithium diatomic
Be2 Beryllium diatomic
B2 Boron diatomic
BC boron monocarbide
C2 Carbon diatomic
LiN Lithium Nitride
BeN Beryllium mononitride
BN boron nitride
N2 Nitrogen diatomic
CN Cyano radical
BeO beryllium oxide
CO Carbon monoxide
O2 Oxygen diatomic
NO Nitric oxide
LiO lithium oxide
BO boron monoxide
FO Oxygen monofluoride
BF Boron monofluoride
BeF Beryllium monofluoride
NF nitrogen fluoride
F2 Fluorine diatomic
LiF lithium fluoride
CF Fluoromethylidyne
Ne2 Neon dimer
NaLi lithium sodium
Na2 Sodium diatomic
NaO sodium monoxide
NaF sodium fluoride
Mg2 Magnesium diatomic
MgO magnesium oxide
MgF Magnesium monofluoride
Al2 Aluminum diatomic
AlN Aluminum nitride
AlO Aluminum monoxide
AlF Aluminum monofluoride
Si2 Silicon diatomic
SiC silicon monocarbide
SiN Silicon nitride
SiO Silicon monoxide
SiF silicon monofluoride
P2 Phosphorus diatomic
CP Carbon monophosphide
SiP Silicon monophosphide
PN Phosphorus mononitride
PO Phosphorus monoxide
PF phosphorus monofluoride
S2 Sulfur diatomic
SiS silicon monosulfide
LiS Lithium monosulfide
BS boron sulfide
AlS Aluminum sulfide
PS phosphorus sulfide
MgS magnesium sulfide
NS Mononitrogen monosulfide
BeS beryllium sulfide
SO Sulfur monoxide
CS carbon monosulfide
SF Monosulfur monofluoride
PCl phosphorus chloride
BCl boron monochloride
MgCl magnesium monochloride
ClO Monochlorine monoxide
SCl sulfur monochloride
BeCl beryllium monochloride
SiCl Clorosilylidyne
AlCl Aluminum monochloride
NCl nitrogen monochloride
CCl carbon monochloride
ClF Chlorine monofluoride
Cl2 Chlorine diatomic
NaCl Sodium Chloride
LiCl lithium chloride
Ar2 Argon dimer
NaK Sodium Potassium
KO Potassium monoxide
ZnF Zinc monofluoride
GaF Gallium monofluoride
GaCl Gallium monochloride
GeO Germanium monoxide
GeF Germanium monofluoride
CSe Carbon monoselenide
SeO Selenium monoxide
Se2 Selenium diatomic
SeS Selenium monosulfide
NaBr Sodium Bromide
LiBr Lithium Bromide
Br2 Bromine diatomic
BrCl Bromine monochloride
BrF Bromine monofluoride
I2 Iodine diatomic
C2H Ethynyl radical
HCN Hydrogen cyanide
NNH Dinitrogen monohydride
HNO Nitrosyl hydride
HO2 Hydroperoxy radical
HCO Formyl radical
HCS Thioformyl radical
HOBr Hypobromous acid
C2H2 Acetylene
N2H2 (E)-diazine
H2O2 Hydrogen peroxide
H2CO Formaldehyde
H2CS Thioformaldehyde
H2S2 Disulfane
C2H3 vinyl
CH2OH Hydroxymethyl radical
CH3O Methoxy radical
C2H4 Ethylene
N2H4 Hydrazine
CH3OH Methyl alcohol
CH3SH Methanethiol
C2H5 Ethyl radical
CH3NH2 methyl amine
C2H6 Ethane
CH3NH3 methyl ammonium radical
Li3 Lithium trimer
C3 carbon trimer
N3 azide radical
Li2O dilithium oxide
BO2 Boron dioxide
CO2 Carbon dioxide
N2O Nitrous oxide
O3 Ozone
NO2 Nitrogen dioxide
NF2 Difluoroamino radical
CF2 Difluoromethylene
FCO Carbonyl fluoride
SiF2 Silicon difluoride
PO2 Phosphorus dioxide
S3 Sulfur trimer
OCS Carbonyl sulfide
CS2 Carbon disulfide
SO2 Sulfur dioxide
SF2 sulfur difluoride
ClOO chloroperoxy radical
OClO Chlorine dioxide
CCl2 dichloromethylene
SeO2 Selenium dioxide
HNO2 Nitrous acid
HOCO Hydrocarboxyl radical
HNNO nitrosoazane
HCCF Fluoroacetylene
HFCO formyl fluoride
CH2CO Ketene
H2COO dioxymethyl
C3H3 Propargyl radical
C3H3 cyclopropenyl radical
CH3CN Acetonitrile
CH3CO Acetyl radical
CH3OO methylperoxy radical
CH2CHF Ethene, fluoro-
C3H5 Allyl radical
CH3CHOH 1-hydroxy-ethyl radical
C3H7 Isopropyl radical
C3H7 n-Propyl radical
C4 Carbon tetramer
C2N2 Cyanogen
NO3 Nitrogen trioxide
CF3 Trifluoromethyl radical
NF3 Nitrogen trifluoride
BF3 Borane, trifluoro-
SiF3 Silicon trifluoride radical
SO3 Sulfur trioxide
C2Cl2 dichloroacetylene
CCl3 Trichloromethyl radical
SiCl3 trichlorosilyl radical
HCCCN Cyanoacetylene
C4H2 Diacetylene
C2H2O2 Ethanedial
C3H3N acrylonitrile
C3O2 Carbon suboxide
CCl4 Carbon tetrachloride
C2HF3 Trifluoroethylene
C4H4O Furan
C4H10O 1-Butanol
C2F4 Tetrafluoroethylene
CF3CN Acetonitrile, trifluoro-
SF5 Sulfur pentafluoride
C6H6 Benzene
C7H7 cycloheptatrienyl radical