National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.F.1. (I.A.4.)

List of which calculations are completed at PBEPBE /cc-pVQZ

Ions
Species Name
H- Hydrogen atom anion
H2- hydrogen diatomic anion
HeH+ Helium hydride cation
HeH+ Helium hydride cation
He2+ helium diatomic cation
He2+ helium diatomic cation
Li+ Lithium atom cation
Na+ Sodium atom cation
LiH- lithium hydride anion
LiH+ lithium hydride cation
LiH+ lithium hydride cation
NaH- sodium hydride anion
NaH+ sodium hydride cation
NaH+ sodium hydride cation
Be+ Beryllium atom cation
Mg+ Magnesium atom cation
BeH- berylium monohydride anion
BeH+ beryllium monohydride cation
MgH- magnesium monohydride anion
MgH+ magnesium monohydride cation
B+ Boron atom cation
Al+ Aluminum atom cation
BH- boron monohydride anion
BH+ boron monohydride cation
AlH- aluminum monohydride anion
AlH+ aluminum monohydride cation
AlH2- aluminum dihydride anion
AlH2+ aluminum dihydride cation
BH3- boron trihydride anion
BH3+ boron trihydride cation
AlH3- aluminum trihydride anion
AlH3- aluminum trihydride anion
C+ Carbon atom cation
Si+ Silicon atom cation
CH- methylidyne anion
CH+ Methylidyne cation
SiH- silicon monohydride anion
SiH+ silicon monohydride cation
SiH+ silicon monohydride cation
CH2- methylene anion
CH2+ methylene cation
SiH2- silicon dihydride anion
SiH2+ silicon dihydride cation
CH3- methyl anion
CH3+ methyl cation
SiH3- Silyl anion
SiH3+ Silyl cation
SiH3+ Silyl cation
CH4+ Methane cation
CH4+ Methane cation
CH4+ Methane cation
N+ Nitrogen atom cation
NH- Imidogen anion
NH+ imidogen cation
PH- phosphorus monohydride anion
PH+ phosphorus monohydride cation
NH2- amino anion
PH2- Phosphino anion
PH2+ Phosphino cation
PH3+ Phosphine cation
PH3+ Phosphine cation
PH4+ phosphonium cation
PH4+ phosphonium cation
O+ Oxygen atom cation
OH- hydroxide anion
OH+ hydoxyl cation
OH+ hydoxyl cation
OH+ hydoxyl cation
HS- mercapto anion
HS- mercapto anion
HS+ sulfur monohydride cation
HSe- selenium monohydride anion
HSe- selenium monohydride anion
HSe+ selenium monohydride cation
HSe+ selenium monohydride cation
H2O- water anion
H2O- water anion
H2O+ water cation
H2O+ water cation
H2S+ Hydrogen sulfide cation
H2S+ Hydrogen sulfide cation
H2Se+ Hydrogen selenide cation
H2Se+ Hydrogen selenide cation
H3O+ hydronium cation
H3O+ hydronium cation
F+ Fluorine atom cation
Cl+ Chlorine atom cation
HF- hydrogen fluoride anion
HF+ hydrogen fluoride cation
HCl+ hydrogen chloride cation
HCl+ hydrogen chloride cation
HBr- hydrogen bromide anion
HBr- hydrogen bromide anion
HBr+ hydrogen bromide cation
HBr+ hydrogen bromide cation
H2Cl+ dihydrogen monochloride cation
H2Cl+ dihydrogen monochloride cation
Ne+ Neon atom cation
NeH+ neon hydrogen cation
ArH+ Argon hydride cation
ArH+ Argon hydride cation
Li2- lithium diatomic anion
Li2+ lithium diatomic cation
NaLi- lithium sodium anion
NaLi+ lithium sodium cation
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
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
C2H3+ vinyl cation
C2H4- Ethylene anion
C2H4+ Ethylene cation
BeN- Beryllium mononitride anion
BN- boron nitride anion
AlN- aluminum mononitride anion
AlN+ aluminum mononitride cation
BN+ boron nitride cation
CN- cyanide anion
CN- cyanide anion
CN+ Cyano cation
CP- carbon monophosphide anion
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
PN- phosphorus nitride anion
PN+ phosphorus nitride cation
P2- phosphorus diatomic anion
P2+ phosphorus diatomic cation
HCN- Hydrogen cyanide anion
HCN+ hydrogen cyanide cation
HPO+ Hydrogen phosphorus oxide cation
H2CN+ hydrocyanonium cation
CH3NH3+ protonated methylamine
LiO- lithium oxide anion
LiO- lithium oxide anion
LiO+ lithium oxide cation
LiO+ lithium oxide cation
NaO- sodium oxide anion
NaO+ sodium oxide cation
BeO- Beryllium monoxide anion
BeO+ Beryllium monoxide cation
MgO- magnesium oxide anion
MgO+ magnesium oxide cation
MgS- magnesium sulfide anion
MgS+ magnesium sulfide 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
BO+ boron monoxide cation
CO- carbon monoxide anion
CO- carbon monoxide anion
CO+ carbon monoxide cation
CO+ carbon monoxide cation
CS- carbon monosulfide anion
SiO- silicon monoxide anion
SiO+ silicon monoxide cation
SiS- silicon monosulfide anion
SiS+ silicon monosulfide cation
CSe+ Carbon monoselenide cation
NO- nitric oxide anion
NO+ nitric oxide cation
NS- nitrogen sulfide anion
NS- nitrogen sulfide anion
NS+ nitrogen sulfide cation
PO- phosphorus monoxide anion
PO+ phosphorus monoxide cation
PS- phosphorus monosulfide anion
PS- phosphorus monosulfide anion
PS+ phosphorus monosulfide 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
HCO- formyl anion
HCO+ Formyl cation
HCS- Thioformyl anion
HCS+ Thioformyl cation
HNO- Nitrosyl hydride anion
HNO+ Nitrosyl hydride cation
HO2- Hydroperoxy anion
HO2+ Hydroperoxy cation
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
LiF- lithium fluoride anion
LiF+ lithium fluoride cation
LiF+ lithium fluoride cation
BeF- Beryllium monofluoride anion
BeF+ Beryllium monofluoride cation
MgF- magnesium fluoride anion
MgF+ magnesium fluoride cation
MgCl- magnesium monochloride anion
MgCl+ magnesium monochloride cation
BeCl+ beryllium monochloride cation
BF- Boron monofluoride anion
BF+ Boron monofluoride cation
AlF- Aluminum monofluoride anion
AlF+ Aluminum monofluoride cation
BCl+ boron monochloride cation
CF- carbon monofluoride anion
CF+ carbon monofluoride cation
CCl+ carbon monochloride cation
SiF- silicon monofluoride anion
SiF+ silicon monofluoride cation
SiF+ silicon monofluoride cation
SiCl- silicon monochloride anion
SiCl+ silicon monochloride 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 cation
ClO+ chlorine monoxide cation
SF- sulfur monofluoride anion
SF+ sulfur monofluoride cation
SF+ sulfur monofluoride cation
SCl- sulfur monochloride anion
SCl+ sulfur monochloride cation
SCl+ sulfur monochloride cation
F2- flourine diatomic anion
F2- flourine diatomic anion
F2+ flourine diatomic cation
F2+ flourine diatomic cation
ClF+ clorine monofluoride cation
ClF+ clorine monofluoride cation
Cl2- chlorine diatomic anion
Cl2+ chlorine diatomic cation
C3+ carbon trimer cation
C3H3- Propargyl anion
C3H3+ cyclopropenyl cation
C3H3+ Propargyl cation
CH3CN- acetonitrile anion
CH3CN+ Acetonitrile cation
N2O- Nitrous oxide anion
N2O+ Nitrous oxide cation
CO2+ Carbon dioxide cation
OCS+ Carbonyl sulfide cation
CS2+ Carbon disulfide cation
NO2- Nitrogen dioxide anion
NO2+ Nitrogen dioxide cation
NO2+ Nitrogen dioxide cation
PO2+ Phosphorus dioxide cation
O3- Ozone anion
O3+ Ozone cation
SO2- Sulfur dioxide anion
SO2+ Sulfur dioxide cation
HOCO+ Hydrocarboxyl cation
HNO2+ nitrous acid cation
CH2CO+ Ketene cation
CH3CO+ acetyl cation
CH3OO+ methylperoxy cation
CF2- Difluoromethylene anion
CF2+ Difluoromethylene cation
CCl2+ dichloromethylene cation
ClOO+ chloroperoxy cation
OClO+ Chlorine dioxide cation
NF2+ Difluoroamino cation
SF2+ sulfur difluoride cation
HCCF+ fluoroacetylene cation
C4+ Carbon tetramer cation
C4H2+ diacetlyene cation
C2N2+ Cyanogen cation
HCCCN+ Cyanoacetylene cation
HCCCN+ Cyanoacetylene cation
C3H3N+ acrylonitrile cation
NO3+ nitrogen trioxide cation
NO3+ nitrogen trioxide cation
SO3- Sulfur trioxide anion
SO3- Sulfur trioxide anion
SO3+ Sulfur trioxide cation
C2Cl2+ dichloroacetylene cation
BF3- Borane, trifluoro- anion
BF3+ boron trifluoride cation
CF3- Trifluoromethyl anion
CF3+ Trifluoromethyl cation
CCl3- Trichloromethyl anion
CCl3+ Trichloromethyl cation
SiCl3+ trichlorosilyl cation
NF3- Nitrogen trifluoride anion
NF3+ Nitrogen trifluoride cation
C3O2+ Carbon suboxide cation
C2HF3+ Trifluoroethylene cation