National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XVII.B. (I.B.1.e.2.)

List of Ions in the CCCBDB

Species Name charge
D- Deuterium atom anion -1
D+ Deuterium atom cation 1
H- Hydrogen atom anion -1
H+ Hydrogen atom cation 1
H2- hydrogen diatomic anion -1
H2+ Hydrogen cation 1
H3+ hydrogen trimer cation 1
He- Helium atom anion -1
He+ Helium atom cation 1
HeH+ Helium hydride cation 1
He2+ helium dimer cation 1
Li- Lithium atom anion -1
Li+ Lithium atom cation 1
Na- Sodium atom anion -1
Na+ Sodium atom cation 1
K- Potassium atom anion -1
K+ Potassium atom cation 1
Cu- Copper atom anion -1
Cu+ Copper atom cation 1
LiH- lithium hydride anion -1
LiH+ lithium hydride cation 1
NaH- sodium hydride anion -1
NaH+ sodium hydride cation 1
KH+ Potassium hydrogen cation 1
Be- Beryllium atom anion -1
Be+ Beryllium atom cation 1
Mg- Magnesium atom anion -1
Mg+ Magnesium atom cation 1
Ca- Calcium atom anion -1
Ca+ Calcium atom cation 1
Zn- Zinc atom anion -1
Zn+ Zinc atom cation 1
BeH- berylium monohydride anion -1
BeH+ beryllium monohydride cation 1
MgH- magnesium monohydride anion -1
MgH+ magnesium monohydride cation 1
CaH+ Calcium monohydride cation 1
BeH2+ Beryllium dihydride cation 1
B- Boron atom anion -1
B+ Boron atom cation 1
Al- Aluminum atom anion -1
Al+ Aluminum atom cation 1
Sc+ Scandium cation 1
Ga- Gallium atom anion -1
Ga+ Gallium atom cation 1
BH- boron monohydride anion -1
BH+ boron monohydride cation 1
AlH- aluminum monohydride anion -1
AlH+ aluminum monohydride cation 1
ScH+ Scandium monohydride cation 1
GaH+ Gallium monohydride cation 1
BH2- boron dihydride anion -1
BH2+ Boron dihydride cation 1
AlH2- aluminum dihydride anion -1
AlH2+ aluminum dihydride cation 1
BH3- boron trihydride anion -1
BH3+ boron trihydride cation 1
AlH3- aluminum trihydride anion -1
AlH3+ aluminum trihydride cation 1
BH4- borohydride anion -1
AlH4- Aluminum tetrahydride anion -1
C- Carbon atom anion -1
C+ Carbon atom cation 1
Si- Silicon atom anion -1
Si+ Silicon atom cation 1
Ti- Titanium atom anion -1
Ti+ Titanium atom cation 1
Ge- Germanium anion -1
Ge+ Germanium cation 1
CH- methylidyne anion -1
CH+ Methylidyne cation 1
SiH- silicon monohydride anion -1
SiH+ silicon monohydride cation 1
GeH+ Germaniun monohyrdide cation 1
CH2- methylene anion -1
CH2+ methylene cation 1
SiH2- silicon dihydride anion -1
SiH2+ silicon dihydride cation 1
GeH2- germylene anion -1
CH3- methyl anion -1
CH3+ methyl cation 1
SiH3- Silyl anion -1
SiH3+ Silyl cation 1
GeH3+ germyl cation 1
CH4- Methane anion -1
CH4+ Methane cation 1
SiH4+ Silane cation 1
N- Nitrogen atom anion -1
N+ Nitrogen atom cation 1
P- Phosphorus atom anion -1
P+ Phosphorus atom cation 1
V+ Vanadium atom cation 1
As- Arsenic anion -1
As+ Arsenic cation 1
NH- Imidogen anion -1
NH+ imidogen cation 1
PH- phosphorus monohydride anion -1
PH+ phosphorus monohydride cation 1
AsH+ Arsenic monohydride cation 1
NH2- amino anion -1
NH2+ Amino cation 1
PH2- Phosphino anion -1
PH2+ Phosphino cation 1
AsH2+ Arsenic dihydride cation 1
NH3- Ammonia anion -1
NH3+ ammonia cation 1
PH3+ Phosphine cation 1
AsH3+ Arsine cation 1
NH4+ ammonium cation 1
PH4+ phosphonium cation 1
O- Oxygen atom anion -1
O+ Oxygen atom cation 1
S- Sulfur atom anion -1
S+ Sulfur atom cation 1
Se- Selenium atom anion -1
Se+ Selenium atom cation 1
OH- hydroxide anion -1
OH+ hydoxyl cation 1
HS- mercapto anion -1
HS+ sulfur monohydride cation 1
CrH+ protonated chromium 1
HSe- selenium monohydride anion -1
HSe+ selenium monohydride cation 1
H2O- water anion -1
H2O+ water cation 1
H2S- Hydrogen sulfide anion -1
H2S+ Hydrogen sulfide cation 1
H2Se+ Hydrogen selenide cation 1
H3O+ hydronium cation 1
H3S+ Sulfonium cation 1
H3Se+ Hydrogen Selenide, protonated 1
F- Fluorine atom anion -1
F+ Fluorine atom cation 1
Cl- Chlorine atom anion -1
Cl+ Chlorine atom cation 1
Br- Bromine atom anion -1
Br+ Bromine atom cation 1
I- Iodine atom anion -1
I+ Iodine atom cation 1
HF- hydrogen fluoride anion -1
HF+ hydrogen fluoride cation 1
HCl- hydrogen chloride anion -1
HCl+ hydrogen chloride cation 1
HBr- hydrogen bromide anion -1
HBr+ hydrogen bromide cation 1
H2F+ dihydrogen fluoride cation 1
H2Cl+ dihydrogen monochloride cation 1
H2Br+ protonated hydrogen bromide 1
Ne- Neon atom anion -1
Ne+ Neon atom cation 1
Ar- Argon atom anion -1
Ar+ Argon atom cation 1
NeH+ neon hydrogen cation 1
ArH+ Argon hydride cation 1
Li2- lithium dimer anion -1
Li2+ lithium diatomic cation 1
NaLi- lithium sodium anion -1
NaLi+ lithium sodium cation 1
Na2- sodium dimer anion -1
Na2+ sodium dimer cation 1
NaK+ Sodium Potassium dimer cation 1
Be2- Beryllium dimer anion -1
Be2+ Beryllium diatomic cation 1
Mg2- magnesium dimer anion -1
Mg2+ magnesium dimer cation 1
B2- Boron diatomic anion -1
B2+ Boron diatomic cation 1
Al2- aluminum dimer anion -1
Al2+ aluminum dimer cation 1
BC- boron monocarbide anion -1
BC+ boron monocarbide cation 1
C2- carbon diatomic anion -1
C2+ carbon diatomic cation 1
SiC- silicon monocarbide anion -1
SiC+ silicon monocarbide cation 1
Si2- silcon dimer anion -1
Si2+ silcon dimer cation 1
C2H- Ethynyl anion -1
C2H+ Ethynyl cation 1
C2H2+ acetylene cation 1
C2H3- vinyl anion -1
C2H3+ vinyl cation 1
C2H4- Ethylene anion -1
C2H4+ Ethylene cation 1
C2H5- Ethyl anion -1
C2H5+ Ethyl cation 1
C2H6+ ethane cation 1
C2H7+ Ethane, protonated 1
LiN+ Lithium Nitride cation 1
BeN- Beryllium mononitride anion -1
BeN+ Beryllium mononitride cation 1
BN- boron nitride anion -1
AlN- aluminum mononitride anion -1
AlN+ aluminum mononitride cation 1
BN+ boron nitride cation 1
CN- cyanide anion -1
CN+ Cyano cation 1
CP- carbon monophosphide anion -1
CP+ carbon monophosphide cation 1
SiN- silicon mononitride anion -1
SiN+ silicon mononitride cation 1
SiP- Silicon monophosphide anion -1
SiP+ Silicon monophosphide cation 1
N2- nitrogen diatomic anion -1
N2+ diatomic nitrogen cation 1
PN- phosphorus nitride anion -1
PN+ phosphorus nitride cation 1
P2- phosphorus dimer anion -1
P2+ phosphorus dimer cation 1
HCN- Hydrogen cyanide anion -1
HCN+ hydrogen cyanide cation 1
NNH+ Dinitrogen monohydride cation 1
HPO+ HPO cation 1
CNH2+ CNH2+ 1
H2CN+ hydrocyanonium cation 1
HCNH+ HCNH+ 1
CH2NH2+ methyleneamine cation 1
N2H4+ hydrazine cation 1
CH3NH2+ methyl amine cation 1
N2H5+ protonated hydrazine 1
CH3NH3+ protonated methylamine 1
CH3PH3+ methyl phosphine, protonated 1
LiO- lithium oxide anion -1
LiO+ lithium oxide cation 1
LiS+ Lithium sulfide cation 1
NaO- sodium oxide anion -1
NaO+ sodium oxide cation 1
KO+ Potassium monoxide cation 1
BeO- Beryllium monoxide anion -1
BeO+ Beryllium monoxide cation 1
MgO- magnesium oxide anion -1
MgO+ magnesium oxide cation 1
MgS- magnesium sulfide anion -1
MgS+ magnesium sulfide cation 1
BeS- Beryllium monosulfide anion -1
BeS+ Beryllium monosulfide cation 1
BO- boron monoxide anion -1
AlO- Aluminum monoxide anion -1
AlO+ aluminum monoxide cation 1
BS- boron monosulfide anion -1
BS+ boron monosulfide cation 1
AlS- aluminum monosulfide anion -1
AlS+ aluminum monosulfide cation 1
BO+ boron monoxide cation 1
CO- carbon monoxide anion -1
CO+ carbon monoxide cation 1
CS- carbon monosulfide anion -1
CS+ carbon monosulfide cation 1
SiO- silicon monoxide anion -1
SiO+ silicon monoxide cation 1
SiS- silicon monosulfide anion -1
SiS+ silicon monosulfide cation 1
CSe- Carbon monoselenide anion -1
CSe+ Carbon monoselenide cation 1
GeO+ Germanium monoxide cation 1
NO- nitric oxide anion -1
NO+ nitric oxide cation 1
NS- nitrogen sulfide anion -1
NS+ nitrogen sulfide cation 1
PO- phosphorus monoxide anion -1
PO+ phosphorus monoxide cation 1
PS- phosphorus monosulfide anion -1
PS+ phosphorus monosulfide cation 1
O2- oxygen diatomic anion -1
O2+ diatomic oxygen cation 1
SO- sulfur monoxide anion -1
SO+ sulfur monoxide cation 1
S2- sulfur dimer anion -1
S2+ sulfur dimer cation 1
SeO- selenium monoxide anion -1
SeO+ selenium monoxide cation 1
SeS- selenium monosulfide anion -1
SeS+ selenium monosulfide cation 1
Se2- selenium dimer anion -1
Se2+ selenium dimer cation 1
COH+ Carbon Monoxide, protonated 1
HCO- formyl anion -1
HCO+ Formyl cation 1
HCS- Thioformyl anion -1
HCS+ Thioformyl cation 1
HNO- Nitrosyl hydride anion -1
HNO+ Nitrosyl hydride cation 1
NOH+ nitric oxide O-protonated 1
HNS- HNS- -1
HO2- Hydroperoxy anion -1
HO2+ Hydroperoxy cation 1
H2CO- formaldehyde anion -1
H2CO+ formaldehyde cation 1
H2O2+ Hydrogen peroxide cation 1
H2S2+ hydrogen disulfide cation 1
CH2OH+ hydroxymethyl cation 1
CH3O- methoxy anion -1
CH3O+ Methoxy cation 1
H2CSH+ Thioformaldehyde, protonated 1
H3O2+ hydrogen peroxide, protonated 1
CH3OH- Methyl alcohol anion -1
CH3OH+ Methyl alcohol cation 1
CH3SH+ Methanethiol cation 1
CH3OH2+ Methanol, protonated 1
LiCl- lithium chloride anion -1
LiCl+ lithium chloride cation 1
NaF- sodium fluoride anion -1
NaF+ sodium fluoride cation 1
NaCl- sodium chloride anion -1
NaCl+ sodium chloride cation 1
LiBr- lithium bromide cation -1
LiBr+ lithium bromide anion 1
NaBr- sodium bromide anion -1
NaBr+ sodium bromide cation 1
LiF- lithium fluoride anion -1
LiF+ lithium fluoride cation 1
BeF- Beryllium monofluoride anion -1
BeF+ Beryllium monofluoride cation 1
MgF- magnesium fluoride anion -1
MgF+ magnesium fluoride cation 1
MgCl- magnesium monochloride anion -1
MgCl+ magnesium monochloride cation 1
ZnF- Zinc monofluoride anion -1
ZnF+ Zinc monofluoride cation 1
BeCl- beryllium monochloride anion -1
BeCl+ beryllium monochloride cation 1
BF- Boron monofluoride anion -1
BF+ Boron monofluoride cation 1
AlF- Aluminum monofluoride anion -1
AlF+ Aluminum monofluoride cation 1
BCl- boron monochloride anion -1
BCl+ boron monochloride cation 1
AlCl- aluminum monochloride anion -1
AlCl+ aluminum monochloride cation 1
GaF+ Gallium monofluoride cation 1
GaCl+ Gallium monochloride cation 1
CF- carbon monofluoride anion -1
CF+ carbon monofluoride cation 1
CCl- carbon monochloride anion -1
CCl+ carbon monochloride cation 1
SiF- silicon monofluoride anion -1
SiF+ silicon monofluoride cation 1
SiCl- silicon monochloride anion -1
SiCl+ silicon monochloride cation 1
GeF+ Germanium monofluoride cation 1
NF- nitrogen monofluorine anion -1
NF+ nitrogen monofluoirde cation 1
NCl- nitrogen monochloride anion -1
NCl+ nitrogen monochloride cation 1
PF- phosphorus monofluoride anion -1
PF+ phosphorus monofluoride cation 1
PCl- phosphorus monochloride anion -1
PCl+ phosphorus monochloride cation 1
FO- flourine oxide anion -1
FO+ fluorine monoxide cation 1
ClO- chlorine monoxide anion -1
ClO+ chlorine monoxide cation 1
SF- sulfur monofluoride anion -1
SF+ sulfur monofluoride cation 1
SCl- sulfur monochloride anion -1
SCl+ sulfur monochloride cation 1
BrO- Bromine monoxide anion -1
F2- flourine diatomic anion -1
F2+ flourine diatomic cation 1
ClF- clorine monofluoride anion -1
ClF+ clorine monofluoride cation 1
Cl2- chlorine diatomic anion -1
Cl2+ chlorine diatomic cation 1
BrF- bromine fluoride anion -1
BrF+ bromine fluoride cation 1
BrCl- bromine chloride anion -1
BrCl+ bromine chloride cation 1
Br2- bromine diatomic anion -1
Br2+ bromine diatomic cation 1
I2+ Iodine diatomic cation 1
HOBr+ Hypobromous acid cation 1
FHF- FHF- -1
Ne2+ Neon dimer cation 1
Ar2+ Argon dimer cation 1
Li3+ Lithium trimer cation 1
C3+ carbon trimer cation 1
C3H3- Propargyl anion -1
C3H3+ cyclopropenyl cation 1
C3H3+ Propargyl cation 1
C3H5+ Allyl cation 1
C3H7+ Isopropyl cation 1
N3- azide anion -1
N3+ azide cation 1
CH3CN- acetonitrile anion -1
CH3CN+ Acetonitrile cation 1
HNCNH2+ diiminomethane, protonated 1
NCNH3+ Cyanamide, protonated 1
C2H5NH+ Protonated Aziridine 1
(CH3)2NH2+ dimethylammonium cation 1
CH3CH2NH3+ ethylamine, protonated 1
Li2O+ dilithium oxide cation 1
CNO- fulminate -1
NCO- cyanate -1
SCN- thiocyanide anion -1
BO2- Boron dioxide anion -1
BO2+ Boron dioxide cation 1
N2O- Nitrous oxide anion -1
N2O+ Nitrous oxide cation 1
CO2- Carbon dioxide anion -1
CO2+ Carbon dioxide cation 1
OCS+ Carbonyl sulfide cation 1
CS2- Carbon disulfide anion -1
CS2+ Carbon disulfide cation 1
NO2- Nitrogen dioxide anion -1
NO2+ Nitrogen dioxide cation 1
PO2- Phosphorus dioxide anion -1
PO2+ Phosphorus dioxide cation 1
O3- Ozone anion -1
O3+ Ozone cation 1
SO2- Sulfur dioxide anion -1
SO2+ Sulfur dioxide cation 1
S3- Sulfur trimer anion -1
S3+ Sulfur trimer cation 1
SeO2+ Selenium dioxide cation 1
HCO2- formate anion -1
HNNO+ Nitrous oxide, N-protonated 1
NNOH+ Nitrous Oxide, O-protonated 1
HOCO+ Hydrocarboxyl cation 1
HNO2+ nitrous acid cation 1
O3H+ protonated ozone 1
SO2H+ protonated sulfur dioxide 1
CH2CO+ Ketene cation 1
CH3CO- Acetyl anion -1
CH3CO+ acetyl cation 1
CH3OO- methylperoxy anion -1
CH3OO+ methylperoxy cation 1
H2CONH2+ protonated formamide 1
CH3CHOH+ acetaldehyde, protonated 1
FCO+ Carbonyl fluoride cation 1
CF2- Difluoromethylene anion -1
CF2+ Difluoromethylene cation 1
SiF2+ Silicon difluoride cation 1
CCl2- dichloromethylene anion -1
CCl2+ dichloromethylene cation 1
ClOO+ chloroperoxy cation 1
OClO- Chlorine dioxide anion -1
OClO+ Chlorine dioxide cation 1
NF2+ Difluoroamino cation 1
SF2- sulfur difluoride anion -1
SF2+ sulfur difluoride cation 1
F3- trifluoride anion -1
Cl3- trichloride anion -1
HCCF+ fluoroacetylene cation 1
HFCO+ formyl fluoride cation 1
CH2CHF+ fluoroethene cation 1
C4+ Carbon tetramer cation 1
C4H2+ diacetlyene cation 1
C2N2+ Cyanogen cation 1
HCCCN+ Cyanoacetylene cation 1
C3H3N+ acrylonitrile cation 1
CH3NHN2+ methyl azide, protonated 1
CH6N3+ guanidinium 1
C3H7NH3+ n-propylamine, protonated 1
CO3-- carbonate -2
NO3- nitrate anion -1
NO3+ nitrogen trioxide cation 1
SO3- Sulfur trioxide anion -1
SO3+ Sulfur trioxide cation 1
HCO3- bicarbonate anion -1
C2H2O2+ Ethanedial cation 1
H2NO3+ Nitric Acid, Protonated 1
CH3COO- acetate anion -1
H3CO3+ carbonic acid, protonated 1
NH2CONH2+ Urea cation 1
NH2COOH2+ Carbamic acid, O-protonated 1
NH3COOH+ protonated Carbamic acid 1
CH5N2O+ urea, N-protonated 1
H2NCOHNH2+ urea, protonated 1
CH3COCH3- acetone anion -1
C2Cl2+ dichloroacetylene cation 1
BF3- Borane, trifluoro- anion -1
BF3+ boron trifluoride cation 1
ClO3- chlorate anion -1
CF3- Trifluoromethyl anion -1
CF3+ Trifluoromethyl cation 1
SiF3+ Silicon trifluoride cation 1
CCl3- Trichloromethyl anion -1
CCl3+ Trichloromethyl cation 1
SiCl3+ trichlorosilyl cation 1
NF3- Nitrogen trifluoride anion -1
NF3+ Nitrogen trifluoride cation 1
NF3H+ protonated nitrogen trifluoride 1
CH2ClCH2OH2+ 2-chloroethanol, protonated 1
C5H5- cylopentadienyl anion -1
C3H3N2- imidizolyl anion -1
C4H4N- pyrrolide anion -1
C4H6N+ pyrrole, alpha-protonated 1
C4H6N+ pyrrole, protonated 1
NC4H12+ tetramethyl ammonium cation 1
C3O2+ Carbon suboxide cation 1
PO4--- phosphate -3
SO4-- sulfate -2
HSO4- bisulfate anion -1
C4H4O+ Furan cation 1
C4H10O+ 1-Butanol cation 1
ClO4- perchlorate anion -1
BF4- tetrafluoroboron anion -1
CCl4+ Carbon tetrachloride cation 1
C2HF3+ Trifluoroethylene cation 1
C6H5- phenyl anion -1
C5H6N+ Pyridinium 1
C2O4-- oxalate anion -2
CF3CN+ Acetonitrile, trifluoro- cation 1
C2F4+ Tetrafluoroethylene cation 1
SF5+ pentafluoro sulfur cation 1
C7H7+ cycloheptatrienyl cation 1
CF3COO- trifluoro acetate anion -1
PF6- Hexafluorophosphate ion -1
C6N4- tetracyanoethylene anion -1
509 ions