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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.F.1. (I.A.4.)

List of which calculations are completed at B2PLYP /cc-pVTZ

Ions
Species Name
H- Hydrogen atom anion
H- Hydrogen atom anion
H+ Hydrogen atom cation
H2- hydrogen diatomic anion
H2- hydrogen diatomic anion
H2+ Hydrogen cation
H3+ hydrogen trimer cation
He- Helium atom anion
He+ Helium atom cation
He+ Helium atom cation
HeH+ Helium hydride cation
He2+ helium diatomic cation
He2+ helium diatomic cation
Li- Lithium atom anion
Li- Lithium atom anion
Na- Sodium atom anion
Cu- Copper atom anion
Cu+ Copper atom cation
LiH- lithium hydride anion
LiH+ lithium hydride cation
NaH- sodium hydride anion
Be- Beryllium atom anion
Mg- Magnesium atom anion
Ca- Calcium atom anion
Ca+ Calcium atom cation
Zn- Zinc atom anion
Zn+ Zinc atom cation
BeH- berylium monohydride anion
BeH+ beryllium monohydride cation
MgH- magnesium monohydride anion
MgH+ magnesium monohydride cation
ZnH+ Zinc, protonated
BeH2+ Beryllium dihydride cation
B- Boron atom anion
Al- Aluminum atom anion
Al- Aluminum atom anion
Al- Aluminum atom anion
Al+ Aluminum atom cation
Al+ Aluminum atom cation
Sc+ Scandium cation
Ga- Gallium atom anion
Ga+ Gallium atom cation
BH+ boron monohydride cation
AlH- aluminum monohydride anion
AlH+ aluminum monohydride cation
ScH+ Scandium monohydride cation
GaH+ Gallium monohydride cation
GaH+ Gallium monohydride cation
AlH2- aluminum dihydride anion
AlH2+ aluminum dihydride cation
BH3- boron trihydride anion
BH3+ boron trihydride cation
BH3+ boron trihydride cation
AlH3- aluminum trihydride anion
AlH3- aluminum trihydride anion
AlH3+ aluminum trihydride cation
AlH3+ aluminum trihydride cation
BH4- borohydride anion
BH4- borohydride anion
AlH4- Aluminum tetrahydride anion
C- Carbon atom anion
Si- Silicon atom anion
Si- Silicon atom anion
Ge- Germanium anion
Ge+ Germanium cation
Ge+ Germanium cation
CH- methylidyne anion
CH+ Methylidyne cation
SiH+ silicon monohydride cation
GeH+ Germaniun monohyrdide cation
CH2- methylene anion
CH2- methylene anion
CH2+ methylene cation
CH2+ methylene cation
SiH2- silicon dihydride anion
SiH2+ silicon dihydride cation
CH3- methyl anion
CH3+ methyl cation
CH3+ methyl cation
SiH3- Silyl anion
SiH3+ Silyl cation
SiH3+ Silyl cation
GeH3+ germyl cation
GeH3+ germyl cation
CH4- Methane anion
CH4- Methane anion
CH4+ Methane cation
CH4+ Methane cation
SiH4+ Silane cation
SiH5+ Silane, protonated
N- Nitrogen atom anion
P- Phosphorus atom anion
P+ Phosphorus atom cation
V+ Vanadium atom cation
As- Arsenic anion
As- Arsenic anion
As+ Arsenic cation
As+ Arsenic cation
NH- Imidogen anion
NH+ imidogen cation
PH- phosphorus monohydride anion
PH+ phosphorus monohydride cation
NH2- amino anion
NH2+ Amino cation
NH2+ Amino cation
PH2- Phosphino anion
PH2+ Phosphino cation
NH3- Ammonia anion
NH3+ ammonia cation
PH3+ Phosphine cation
AsH3+ Arsine cation
AsH4+ Arsonium
NH4+ ammonium cation
NH4+ ammonium cation
PH4+ phosphonium cation
O- Oxygen atom anion
S- Sulfur atom anion
Se- Selenium atom anion
Se+ Selenium atom cation
OH- hydroxide anion
OH- hydroxide anion
OH+ hydoxyl cation
OH+ hydoxyl cation
OH+ hydoxyl cation
HS- mercapto anion
HS- mercapto anion
HS+ sulfur monohydride cation
HS+ sulfur monohydride cation
CrH+ Chromium hydride cation
HSe- selenium monohydride anion
HSe+ selenium monohydride cation
HSe+ selenium monohydride cation
HSe+ selenium monohydride cation
H2O- water anion
H2O- water anion
H2O- water anion
H2O+ water cation
H2S+ Hydrogen sulfide cation
H2Se+ Hydrogen selenide cation
H3O+ hydronium cation
H3S+ Sulfonium cation
H3S+ Sulfonium cation
H3Se+ Hydrogen Selenide, protonated
F- Fluorine atom anion
F- Fluorine atom anion
F+ Fluorine atom cation
F+ Fluorine atom cation
Cl- Chlorine atom anion
Cl- Chlorine atom anion
Cl+ Chlorine atom cation
Cl+ Chlorine atom cation
Br- Bromine atom anion
Br+ Bromine atom cation
HF- hydrogen fluoride anion
HF- hydrogen fluoride anion
HF+ hydrogen fluoride cation
HF+ hydrogen fluoride cation
HCl- hydrogen chloride anion
HCl- hydrogen chloride anion
HCl+ hydrogen chloride cation
HBr- hydrogen bromide anion
HBr+ hydrogen bromide cation
H2F+ dihydrogen fluoride cation
H2Cl+ dihydrogen monochloride cation
H2Cl+ dihydrogen monochloride cation
H2Br+ protonated hydrogen bromide
H2Br+ protonated hydrogen bromide
Ne- Neon atom anion
Ar- Argon atom anion
Ar+ Argon atom cation
Kr+ Krypton cation
HeLi+ Helium Lithium cation
NeH+ neon hydrogen cation
ArH+ Argon hydride cation
KrH+ Protonated Krypton
Li2- lithium diatomic anion
Li2+ lithium diatomic cation
NaLi- lithium sodium anion
NaLi+ lithium sodium cation
Na2- sodium diatomic anion
Na2- sodium diatomic anion
Na2+ sodium diatomic cation
Na2+ sodium diatomic cation
Be2- Beryllium diatomic anion
Be2+ Beryllium diatomic cation
Mg2- magnesium diatomic anion
Mg2+ magnesium diatomic cation
B2- Boron diatomic anion
B2+ Boron diatomic cation
B2+ Boron diatomic cation
Al2- aluminum diatomic anion
Al2+ aluminum diatomic cation
B2H6+ Diborane cation
BC- boron monocarbide anion
BC- boron monocarbide anion
BC+ boron monocarbide cation
BC+ boron monocarbide cation
C2- carbon diatomic anion
C2+ carbon diatomic cation
SiC- silicon monocarbide anion
SiC+ silicon monocarbide cation
Si2- silcon diatomic anion
Si2+ silcon diatomic cation
C2H- Ethynyl anion
C2H- Ethynyl anion
C2H+ Ethynyl cation
C2H+ Ethynyl cation
C2H2+ acetylene cation
C2H2+ acetylene cation
H2CC- vinylidene anion
HCCH- acetylene anion
HCCH- acetylene anion
C2H3- vinyl anion
C2H3+ vinyl cation
C2H3+ vinyl cation
C2H3+ vinyl cation
C2H4- Ethylene anion
C2H4- Ethylene anion
C2H4+ Ethylene cation
C2H4+ Ethylene cation
C2H5- Ethyl anion
C2H5+ Ethyl cation
C2H5+ Ethyl cation
C2H6+ ethane cation
LiN+ Lithium Nitride cation
BeN- Beryllium mononitride anion
BeN+ Beryllium mononitride cation
BeN+ Beryllium mononitride cation
BN- boron nitride anion
AlN- aluminum mononitride anion
AlN+ aluminum mononitride cation
BN+ boron nitride cation
CN- cyanide anion
CN+ Cyano cation
CP- carbon monophosphide anion
CP+ carbon monophosphide cation
CP+ carbon monophosphide cation
SiN- silicon mononitride anion
SiN+ silicon mononitride cation
SiP- Silicon monophosphide anion
SiP+ Silicon monophosphide cation
SiP+ Silicon monophosphide cation
N2- nitrogen diatomic anion
N2- nitrogen diatomic anion
N2+ diatomic nitrogen cation
PN- phosphorus nitride anion
PN+ phosphorus nitride cation
P2- phosphorus diatomic anion
P2+ phosphorus diatomic cation
HCN- Hydrogen cyanide anion
HCN+ hydrogen cyanide cation
HCN+ hydrogen cyanide cation
HNC+ hydrogen isocyanide cation
HCP+ Phosphaethyne cation
NNH+ Dinitrogen monohydride cation
HPO+ Hydrogen phosphorus oxide cation
CNH2+ N-protonated hydrogen isocyanide
H2CN+ hydrocyanonium cation
HCNH+ N-protonated HCN
N2H2+ trans-diazene cation
CH2NH+ Methanimine cation
CHNH2+ Aminocarbene cation
CH2NH2+ methyleneamine cation
N2H4+ hydrazine cation
CH3NH2+ methyl amine cation
N2H5+ protonated hydrazine
CH3NH3+ protonated methylamine
CH3PH3+ methyl phosphine, protonated
N2H7+ ammonia ammonium dimer
LiO- lithium oxide anion
LiO- lithium oxide anion
LiO+ lithium oxide cation
LiO+ lithium oxide cation
LiS+ Lithium sulfide cation
NaO- sodium oxide anion
NaO+ sodium oxide cation
BeO- Beryllium monoxide anion
MgO- magnesium oxide anion
MgO+ magnesium oxide cation
MgS- magnesium sulfide anion
MgS+ magnesium sulfide cation
BeS- Beryllium monosulfide anion
BeS+ Beryllium monosulfide cation
BO- boron monoxide anion
AlO- Aluminum monoxide anion
AlO+ aluminum monoxide cation
BS- boron monosulfide anion
BS+ boron monosulfide cation
AlS- aluminum monosulfide anion
AlS+ aluminum monosulfide cation
BO+ boron monoxide cation
CO- carbon monoxide anion
CO- carbon monoxide anion
CO+ carbon monoxide cation
CS- carbon monosulfide anion
CS+ carbon monosulfide cation
SiO- silicon monoxide anion
SiO+ silicon monoxide cation
SiS- silicon monosulfide anion
SiS+ silicon monosulfide cation
CSe- Carbon monoselenide anion
CSe+ Carbon monoselenide cation
GeO+ Germanium monoxide cation
SiSe+ Silicon Monoselenide cation
NO- nitric oxide anion
NO- nitric oxide anion
NO+ nitric oxide cation
NS+ nitrogen sulfide cation
PO- phosphorus monoxide anion
PO+ phosphorus monoxide cation
PS- phosphorus monosulfide anion
PS- phosphorus monosulfide anion
PS+ phosphorus monosulfide cation
O2- oxygen diatomic anion
O2- oxygen diatomic anion
O2-- dioxygen dianion
O2+ diatomic oxygen cation
SO- sulfur monoxide anion
SO+ sulfur monoxide cation
SO+ sulfur monoxide cation
S2- sulfur diatomic anion
S2+ sulfur diatomic cation
SeO- selenium monoxide anion
SeO+ selenium monoxide cation
SeS- selenium monosulfide anion
SeS+ selenium monosulfide cation
Se2- selenium diatomic anion
Se2+ selenium diatomic cation
COH+ Carbon Monoxide, protonated
HCO- formyl anion
HCO- formyl anion
HCO+ Formyl cation
HCO+ Formyl cation
HCS- Thioformyl anion
HCS- Thioformyl anion
HCS+ Thioformyl cation
HNO- Nitrosyl hydride anion
HNO+ Nitrosyl hydride cation
NOH+ O-protonated nitric oxide
HO2- Hydroperoxy anion
HO2+ Hydroperoxy cation
HO2+ Hydroperoxy cation
HSO+ Sulfur Monoxide, S-protonated
SOH+ Sulfur Monoxide, protonated
H2CO- formaldehyde anion
H2CO- formaldehyde anion
H2CO+ formaldehyde cation
H2CS- thioformaldehyde anion
H2CS- thioformaldehyde anion
H2CS+ thioformaldehyde cation
H2S2+ hydrogen disulfide cation
CH2OH+ hydroxymethyl cation
CH3O- methoxy anion
CH3O+ Methoxy cation
H2CSH+ Thioformaldehyde, protonated
NH2OH+ Hydroxylamine cation
CH3OH- Methyl alcohol anion
CH3OH- Methyl alcohol anion
CH3OH+ Methyl alcohol cation
CH3OH+ Methyl alcohol cation
CH3SH+ Methanethiol cation
NH2OH2+ protonated hydroxylamine
NH3OH+ N-protonated hydroxylamine
CH3SH2+ protonated methylsulfide
H5O2+ Dihydroxonium ion
LiCl- lithium chloride anion
LiCl+ lithium chloride cation
NaF- sodium fluoride anion
NaF+ sodium fluoride cation
NaF+ sodium fluoride cation
NaCl- sodium chloride anion
NaCl+ sodium chloride cation
LiBr- lithium bromide anion
LiBr+ lithium bromide cation
NaBr- sodium bromide anion
NaBr+ sodium bromide cation
LiF- lithium fluoride anion
LiF+ lithium fluoride cation
BeF+ Beryllium monofluoride cation
MgF- magnesium fluoride anion
MgF+ magnesium fluoride cation
MgF+ magnesium fluoride cation
MgCl- magnesium monochloride anion
MgCl+ magnesium monochloride cation
ZnF- Zinc monofluoride anion
BeCl- beryllium monochloride anion
BeCl+ beryllium monochloride cation
BF- Boron monofluoride anion
BF+ Boron monofluoride cation
AlF- Aluminum monofluoride anion
AlF+ Aluminum monofluoride cation
BCl- boron monochloride anion
BCl+ boron monochloride cation
AlCl- aluminum monochloride anion
AlCl+ aluminum monochloride cation
GaF+ Gallium monofluoride cation
GaCl+ Gallium monochloride cation
CF- carbon monofluoride anion
CF- carbon monofluoride anion
CF+ carbon monofluoride cation
CCl- carbon monochloride anion
CCl+ carbon monochloride cation
SiF+ silicon monofluoride cation
SiCl- silicon monochloride anion
SiCl+ silicon monochloride cation
GeF+ Germanium monofluoride cation
GeCl+ Germanium monochloride cation
SiBr+ Silicon monobromide cation
NF- nitrogen monofluorine anion
NF+ nitrogen monofluoirde cation
NCl- nitrogen monochloride anion
NCl+ nitrogen monochloride cation
PF- phosphorus monofluoride anion
PF+ phosphorus monofluoride cation
PCl- phosphorus monochloride anion
PCl+ phosphorus monochloride cation
FO- flourine oxide anion
FO+ fluorine monoxide cation
ClO- chlorine monoxide anion
ClO+ chlorine monoxide cation
ClO+ chlorine monoxide cation
ClO+ chlorine monoxide cation
SF- sulfur monofluoride anion
SF+ sulfur monofluoride cation
SF+ sulfur monofluoride cation
SF+ sulfur monofluoride cation
SCl- sulfur monochloride anion
SCl+ sulfur monochloride cation
SCl+ sulfur monochloride cation
SCl+ sulfur monochloride cation
BrO+ Bromine monoxide cation
SBr+ Sulfur monobromide cation
F2- flourine diatomic anion
F2- flourine diatomic anion
F2+ flourine diatomic cation
ClF- clorine monofluoride anion
ClF+ clorine monofluoride cation
Cl2- chlorine diatomic anion
Cl2+ chlorine diatomic cation
BrF- bromine fluoride anion
BrF+ bromine fluoride cation
BrCl- bromine chloride anion
BrCl+ bromine chloride cation
Br2- bromine diatomic anion
Br2+ bromine diatomic cation
Br2+ bromine diatomic cation
HOCl+ hypochlorous acid cation
F2H+ Fluorine, protonated
ClFH+ Chlorine fluoride, F-protonated
FClH+ Chlorine fluoride, Cl-protonated
Cl2H+ Chlorine, protonated
CH2F+ fluoromethyl cation
CH2Cl+ chloromethyl cation
CH3F+ methyl fluoride cation
CH3Cl+ Methyl chloride cation
NH3Cl+ protonated monochloroammonia
CH3ClH+ methyl chloride, protonated
LiNe+ Lithium Neon cation
Ne2+ Neon diatomic cation
Ar2+ Argon diatomic cation
Li3+ Lithium trimer cation
C3+ carbon trimer cation
C3H3- Propargyl anion
C3H3+ cyclopropenyl cation
C3H3+ Propargyl cation
C3H7+ cyclopropane, protonated
CH3CHCH3+ Isopropyl cation
N3- azide anion
N3+ azide cation
N3+ azide cation
HN3+ Hydrazoic acid cation
HNNNH+ 1,2-Triazadienium
NH2NN+ hydrazoic acid, protonated
CH3CN- acetonitrile anion
CH3CN- acetonitrile anion
CH3CN- acetonitrile anion
HCNCH2+ 2H-Azirine cation
HNCNH2+ diiminomethane, protonated
NCNH3+ Cyanamide, protonated
NH2CNH+ cyanamide, cn protonated
NH3CN+ cyanamide, amine protonated
C2H5NH+ Protonated Aziridine
C2H6N+ aziridine, protonated
(CH3)2NH2+ dimethylammonium cation
CH3CH2NH3+ ethylamine, protonated
CNO- fulminate
NCO- cyanate
SCN- thiocyanide anion
BO2- Boron dioxide anion
BO2+ Boron dioxide cation
N2O- Nitrous oxide anion
N2O+ Nitrous oxide cation
CO2- Carbon dioxide anion
CO2- Carbon dioxide anion
CO2+ Carbon dioxide cation
OCS+ Carbonyl sulfide cation
CS2- Carbon disulfide anion
CS2+ Carbon disulfide cation
NO2- Nitrogen dioxide anion
NO2+ Nitrogen dioxide cation
PO2- Phosphorus dioxide anion
PO2+ Phosphorus dioxide cation
O3- Ozone anion
O3+ Ozone cation
SO2- Sulfur dioxide anion
SO2+ Sulfur dioxide cation
S3+ Sulfur trimer cation
SeO2+ Selenium dioxide cation
HCO2- formate anion
HNNO+ Nitrous oxide, N-protonated
NNOH+ Nitrous Oxide, O-protonated
HOCO+ Hydrocarboxyl cation
HNO2+ nitrous acid cation
O3H+ protonated ozone
O3H+ protonated ozone
SO2H+ protonated sulfur dioxide
CH2CO+ Ketene cation
H2COO+ dioxymethyl cation
CH2COH+ ketene, protonated
CH3CO- Acetyl anion
CH3CO+ acetyl cation
CH3OO- methylperoxy anion
CH3OO+ methylperoxy cation
C2H4O+ ethylene oxide cation
CH3CHO+ acetaldehyde cation
H2COCH2+ Methyl, (methyleneoxoniumyl)-
NH2CHOH+ Formamide, O-protonated
C2H4OH+ ethylene oxide, protonated
CH3CHOH+ acetaldehyde, protonated
CH3SCH3+ dimethyl sulfide cation
FCO+ Carbonyl fluoride cation
CF2- Difluoromethylene anion
CF2+ Difluoromethylene cation
SiF2+ Silicon difluoride cation
CCl2- dichloromethylene anion
CCl2+ dichloromethylene cation
FOO+ Fluorine dioxide cation
ClOO+ chloroperoxy cation
OClO- Chlorine dioxide anion
OClO- Chlorine dioxide anion
OClO+ Chlorine dioxide cation
NF2+ Difluoroamino cation
PF2+ Phosphorus difluoride cation
SF2+ sulfur difluoride cation
Br3- tribromide anion
HCCF+ fluoroacetylene cation
HFCO+ formyl fluoride cation
CHF2+ difluoromethyl cation
CHFCl+ Chlorofluoromethyl cation
CHCl2+ dichloromethyl cation
CH2CHF+ fluoroethene cation
C4+ Carbon tetramer cation
C4H2+ diacetlyene cation
C4H2+ diacetlyene cation
C2N2+ Cyanogen cation
HCCCN+ Cyanoacetylene cation
C3H3N+ acrylonitrile cation
CH3NHN2+ methyl azide, protonated
(CH3)3NH+ protonated trimethyl amine
C3H7NH3+ n-propylamine, protonated
CO3-- carbonate
CS3-- Carbonotrithioate
NO3- nitrate anion
SO3- Sulfur trioxide anion
SO3- Sulfur trioxide anion
SO3-- Sulfate dianion
SO3+ Sulfur trioxide cation
HCO3- bicarbonate anion
C2H2O2+ Ethanedial cation
CH3COO- acetate anion
NH2CONH2+ Urea cation
NH2COOH2+ Carbamic acid, O-protonated
NH3COOH+ protonated Carbamic acid
CH5N2O+ urea, N-protonated
H2NCOHNH2+ urea, protonated
C2Cl2+ dichloroacetylene cation
CF2O+ Carbonic difluoride cation
BF3- Borane, trifluoro- anion
BF3- Borane, trifluoro- anion
BF3+ boron trifluoride cation
BF3+ boron trifluoride cation
BF3+ boron trifluoride cation
BF3+ boron trifluoride cation
BCl3+ Boron Trichloride cation
ClO3- chlorate anion
CF3- Trifluoromethyl anion
CF3+ Trifluoromethyl cation
SiF3+ Silicon trifluoride cation
CCl3- Trichloromethyl anion
CCl3+ Trichloromethyl cation
SiCl3+ trichlorosilyl cation
NF3- Nitrogen trifluoride anion
NF3- Nitrogen trifluoride anion
NF3+ Nitrogen trifluoride cation
NF3H+ protonated nitrogen trifluoride
AsF3H+ Arsenic trifluoride, protonated
CH2ClCH2OH2+ 2-chloroethanol, protonated
C5H5- cylopentadienyl anion
C3H3N2- imidizolyl anion
C4H4N- pyrrolide anion
C4H6N+ pyrrole, alpha-protonated
C4H6N+ pyrrole, beta-protonated
C4H6N+ pyrrole, protonated
C3O2+ Carbon suboxide cation
PO4--- phosphate
SO4-- sulfate
HSO4- bisulfate anion
ClO4- perchlorate anion
BF4- tetrafluoroboron anion
C2HF3+ Trifluoroethylene cation
C6H7+ benzene, protonated
C5H6N+ Pyridinium
C2O4-- oxalate anion
C2O4-- oxalate anion
SiF5- silicon pentafluoride anion
SF5+ pentafluoro sulfur cation
C7H7+ cycloheptatrienyl cation
CF3COO- trifluoro acetate anion
PF6- Hexafluorophosphate ion
C6N4- tetracyanoethylene anion
B12H12-- Dodecahydrododecaborate(2-)