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 ROHF /6-31G**

Ions
Species Name
H- Hydrogen atom anion
H- Hydrogen atom anion
H+ Hydrogen atom cation
H2- hydrogen diatomic anion
H2+ Hydrogen 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 cation
Na- Sodium atom anion
K- Potassium atom anion
K+ Potassium atom cation
Cu- Copper atom anion
Cu+ Copper atom cation
LiH+ lithium hydride cation
NaH+ sodium hydride cation
KH+ Potassium hydrogen cation
Be+ Beryllium atom cation
Mg- Magnesium atom anion
Mg+ Magnesium atom cation
Ca- Calcium atom anion
Ca+ Calcium atom cation
BeH2+ Beryllium dihydride cation
BeH2+ Beryllium dihydride cation
BeH2+ Beryllium dihydride cation
B+ Boron atom cation
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 anion
Ga+ Gallium atom cation
BH- boron monohydride anion
ScH+ Scandium monohydride cation
GaH+ Gallium monohydride cation
GaH+ Gallium monohydride cation
BH2- boron dihydride anion
AlH2- aluminum dihydride anion
AlH2+ aluminum dihydride cation
BH3+ boron trihydride cation
BH3+ boron trihydride cation
BH3+ boron trihydride cation
BH3+ boron trihydride cation
BH3+ boron trihydride cation
AlH3- aluminum trihydride anion
AlH3- aluminum trihydride anion
AlH3- aluminum trihydride anion
AlH3+ aluminum trihydride cation
AlH3+ aluminum trihydride cation
BH4- borohydride anion
C- Carbon atom anion
C+ Carbon atom cation
Si- Silicon atom anion
Si- Silicon atom anion
Si+ Silicon atom cation
Ge- Germanium anion
Ge- Germanium anion
Ge+ Germanium cation
SiH- silicon monohydride anion
CH2- methylene anion
CH2+ methylene cation
CH2+ methylene cation
CH2+ methylene cation
SiH2- silicon dihydride anion
SiH2+ silicon dihydride cation
GeH2- germylene anion
CH3- methyl anion
CH3+ methyl cation
SiH3- Silyl anion
SiH3+ Silyl cation
SiH3+ Silyl cation
GeH3+ germyl cation
N- Nitrogen atom anion
N+ Nitrogen atom cation
P- Phosphorus atom anion
P+ Phosphorus atom cation
V+ Vanadium atom cation
As- Arsenic anion
As+ Arsenic cation
As+ Arsenic cation
AsH+ Arsenic monohydride cation
NH2+ Amino cation
PH2- Phosphino anion
PH2+ Phosphino cation
NH3- Ammonia anion
NH3+ ammonia cation
PH3+ Phosphine cation
PH3+ Phosphine cation
AsH3+ Arsine cation
O- Oxygen atom anion
O+ Oxygen atom cation
S- Sulfur atom anion
S- Sulfur atom anion
S+ Sulfur atom cation
S+ Sulfur atom cation
Se- Selenium atom anion
Se- Selenium atom anion
Se+ Selenium atom cation
Se+ Selenium atom cation
OH+ hydoxyl cation
HS- mercapto anion
HS+ sulfur monohydride cation
CrH+ Chromium hydride cation
HSe+ selenium monohydride cation
H2O- water anion
H2O- water anion
H2O+ water cation
H2S- Hydrogen sulfide anion
H2S+ Hydrogen sulfide cation
H2S+ Hydrogen sulfide cation
H2Se+ Hydrogen selenide cation
H2Se+ Hydrogen selenide cation
H3S+ Sulfonium cation
F- Fluorine atom anion
F+ Fluorine atom cation
F+ Fluorine atom cation
F+ Fluorine atom cation
Cl- Chlorine atom anion
Cl+ Chlorine atom cation
Cl+ Chlorine atom cation
Cl+ Chlorine atom cation
Br- Bromine atom anion
Br- Bromine atom anion
Br+ Bromine atom cation
Br+ Bromine atom cation
HF- hydrogen fluoride anion
HF+ hydrogen fluoride cation
HCl- hydrogen chloride anion
HCl+ hydrogen chloride cation
HBr- hydrogen bromide anion
HBr+ hydrogen bromide cation
H2Cl+ dihydrogen monochloride cation
Ne- Neon atom anion
Ne+ Neon atom cation
Ar- Argon atom anion
Ar+ Argon atom cation
Kr+ Krypton cation
ArH+ Argon hydride cation
Na2- sodium diatomic anion
Na2+ sodium diatomic cation
NaK+ Sodium Potassium diatomic cation
Be2- Beryllium diatomic anion
B2+ Boron diatomic cation
B2H6+ Diborane cation
BC- boron monocarbide anion
C2+ carbon diatomic cation
C2+ carbon diatomic cation
SiC- silicon monocarbide anion
SiC+ silicon monocarbide cation
C2H2+ acetylene cation
C2H2+ acetylene cation
H2CC- vinylidene anion
HCCH- acetylene anion
HCCH- acetylene anion
C2H3+ vinyl cation
C2H4- Ethylene anion
C2H4- Ethylene anion
C2H4+ Ethylene cation
C2H4+ Ethylene cation
C2H6+ ethane cation
C2H6+ ethane cation
C2H6+ ethane cation
LiN+ Lithium Nitride cation
BeN- Beryllium mononitride anion
BeN+ Beryllium mononitride cation
SiP- Silicon monophosphide anion
SiP+ Silicon monophosphide cation
N2- nitrogen diatomic anion
N2+ diatomic nitrogen cation
HCN+ hydrogen cyanide cation
HNC+ hydrogen isocyanide cation
HCP+ Phosphaethyne cation
HPO+ Hydrogen phosphorus oxide cation
H2CN+ hydrocyanonium cation
N2H2+ trans-diazene cation
CH2NH+ Methanimine cation
CHNH2+ Aminocarbene cation
N2H4+ hydrazine cation
CH3NH2+ methyl amine cation
LiO- lithium oxide anion
LiO- lithium oxide anion
LiO+ lithium oxide cation
LiS+ Lithium sulfide cation
KO+ Potassium monoxide cation
BeO- Beryllium monoxide anion
BeO+ Beryllium monoxide cation
BeO+ Beryllium monoxide cation
BeO+ Beryllium monoxide cation
BO- boron monoxide anion
CO- carbon monoxide anion
CO+ carbon monoxide cation
CO+ carbon monoxide cation
GeO+ Germanium monoxide cation
SiSe+ Silicon Monoselenide cation
NO- nitric oxide anion
NS- nitrogen sulfide anion
NS- nitrogen sulfide anion
O2- oxygen diatomic anion
O2+ diatomic oxygen cation
SO+ sulfur monoxide cation
HCO- formyl anion
HCO+ Formyl cation
HCO+ Formyl cation
HCS+ Thioformyl cation
HNO- Nitrosyl hydride anion
HNO+ Nitrosyl hydride cation
HNO+ Nitrosyl hydride cation
NOH+ O-protonated nitric oxide
HNS- Sulfur imide anion
HO2- Hydroperoxy anion
HO2+ Hydroperoxy cation
HO2+ Hydroperoxy cation
SOH+ Sulfur Monoxide, protonated
H2CO- formaldehyde anion
H2CO- formaldehyde anion
H2CO+ formaldehyde cation
H2CS- thioformaldehyde anion
H2CS- thioformaldehyde anion
H2CS+ thioformaldehyde cation
H2O2+ Hydrogen peroxide cation
H2O2+ Hydrogen peroxide cation
H2S2+ hydrogen disulfide cation
CH3O+ Methoxy cation
NH2OH+ Hydroxylamine cation
CH3OH- Methyl alcohol anion
CH3OH- Methyl alcohol anion
CH3OH+ Methyl alcohol cation
CH3OH+ Methyl alcohol cation
CH3OH+ Methyl alcohol cation
CH3SH+ Methanethiol cation
NH2OH2+ protonated hydroxylamine
NH3OH+ N-protonated hydroxylamine
NaF+ sodium fluoride cation
LiF- lithium fluoride anion
LiF+ lithium fluoride cation
LiF+ lithium fluoride cation
BeF- Beryllium monofluoride anion
BeF+ Beryllium monofluoride cation
GaF+ Gallium monofluoride cation
GaCl+ Gallium monochloride cation
CF- carbon monofluoride anion
SiF- silicon monofluoride anion
SiBr+ Silicon monobromide cation
NCl- nitrogen monochloride anion
NCl+ nitrogen monochloride cation
ClO+ chlorine monoxide cation
SF+ sulfur monofluoride cation
SCl+ sulfur monochloride cation
BrO+ Bromine monoxide cation
SBr+ Sulfur monobromide cation
F2- flourine diatomic anion
F2+ flourine diatomic cation
ClF+ clorine monofluoride cation
Cl2- chlorine diatomic anion
Cl2+ chlorine diatomic cation
Br2- bromine diatomic anion
Br2+ bromine diatomic cation
HOCl+ hypochlorous acid cation
HOBr+ Hypobromous acid cation
FHF- Hydrogen difluoride anion
CH3F+ methyl fluoride cation
CH3Cl+ Methyl chloride cation
Ne2+ Neon diatomic cation
Ar2+ Argon diatomic cation
C3+ carbon trimer cation
C3H3- Propargyl anion
C3H3+ Propargyl cation
N3+ azide cation
N3+ azide cation
HN3+ Hydrazoic acid cation
CH3CN- acetonitrile anion
CH3CN- acetonitrile anion
CH3CN- acetonitrile anion
CH3CN+ Acetonitrile cation
HCNCH2+ 2H-Azirine cation
Li2O+ dilithium oxide cation
Li2O+ dilithium oxide cation
BO2+ Boron dioxide cation
BO2+ Boron dioxide cation
N2O- Nitrous oxide anion
N2O+ Nitrous oxide cation
CO2- Carbon dioxide anion
CO2+ Carbon dioxide cation
CO2+ Carbon dioxide cation
CO2+ Carbon dioxide cation
OCS+ Carbonyl sulfide cation
CS2- Carbon disulfide anion
CS2- Carbon disulfide anion
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
S3- Sulfur trimer anion
S3+ Sulfur trimer cation
SeO2+ Selenium dioxide cation
HOCO+ Hydrocarboxyl cation
HNO2+ nitrous acid cation
CH2CO+ Ketene cation
CH3OO+ methylperoxy cation
C2H4O+ ethylene oxide cation
CH3CHO+ acetaldehyde cation
H2COCH2+ Methyl, (methyleneoxoniumyl)-
CH3SCH3+ dimethyl sulfide 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 cation
NF2+ Difluoroamino cation
SF2- sulfur difluoride anion
SF2- sulfur difluoride anion
SF2+ sulfur difluoride cation
HCCF+ fluoroacetylene cation
HFCO+ formyl fluoride cation
C4H2+ diacetlyene cation
C4H2+ diacetlyene cation
C2N2+ Cyanogen cation
HCCCN+ Cyanoacetylene cation
HCCCN+ Cyanoacetylene cation
C3H3N+ acrylonitrile cation
C3H3N+ acrylonitrile cation
C3H3N+ acrylonitrile cation
NO3+ nitrogen trioxide cation
NO3+ nitrogen trioxide cation
SO3- Sulfur trioxide anion
SO3- Sulfur trioxide anion
SO3+ Sulfur trioxide cation
CH3COCH3- acetone anion
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
BCl3+ Boron Trichloride cation
CF3- Trifluoromethyl anion
CF3- Trifluoromethyl anion
CF3+ Trifluoromethyl cation
CF3+ Trifluoromethyl cation
SiF3+ Silicon trifluoride cation
CCl3- Trichloromethyl anion
CCl3+ Trichloromethyl cation
NF3- Nitrogen trifluoride anion
NF3- Nitrogen trifluoride anion
NF3+ Nitrogen trifluoride cation
C3O2+ Carbon suboxide cation
C2HF3+ Trifluoroethylene cation