National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XXH-bond dimers
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III.F.1. (I.A.4.)

List of which calculations are completed at ROHF /TZVP

Ions
Species Name
H- Hydrogen atom anion
H2- hydrogen diatomic anion
H2+ Hydrogen cation
He+ Helium atom cation
HeH+ Helium hydride cation
He2+ helium diatomic cation
LiH+ lithium hydride cation
NaH+ sodium hydride cation
KH+ Potassium hydrogen cation
Be+ Beryllium atom cation
Mg+ Magnesium 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 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
BH3+ boron trihydride cation
BH3+ boron trihydride cation
BH3+ boron trihydride cation
AlH3- aluminum trihydride anion
BH4- borohydride anion
C- Carbon atom anion
C+ Carbon atom cation
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
GeH2- germylene anion
CH3- methyl anion
CH3+ methyl cation
SiH3+ Silyl cation
GeH3+ germyl cation
N+ Nitrogen atom cation
V+ Vanadium atom cation
As- Arsenic anion
As+ Arsenic cation
As+ Arsenic cation
AsH+ Arsenic monohydride cation
NH2+ Amino cation
NH3- Ammonia anion
NH3+ ammonia cation
PH3+ Phosphine cation
AsH3+ Arsine cation
O+ Oxygen atom cation
S- Sulfur atom anion
S+ Sulfur atom cation
Se- Selenium atom anion
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
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 cation
Cl+ Chlorine atom cation
Cl+ Chlorine atom cation
Br- Bromine atom anion
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 cation
Kr+ Krypton cation
Na2- sodium diatomic anion
Na2+ sodium diatomic cation
NaK+ Sodium Potassium diatomic cation
B2+ Boron diatomic cation
B2H6+ Diborane cation
C2+ carbon diatomic cation
C2H2+ acetylene cation
C2H2+ acetylene cation
H2CC- vinylidene anion
HCCH- acetylene anion
HCCH- acetylene anion
C2H4- Ethylene anion
C2H4+ Ethylene cation
C2H6+ ethane cation
C2H6+ ethane cation
C2H6+ ethane cation
BeN+ Beryllium mononitride cation
N2- nitrogen diatomic anion
N2+ diatomic nitrogen cation
HCN+ hydrogen cyanide cation
HNC+ hydrogen isocyanide cation
HCP+ Phosphaethyne cation
N2H2+ trans-diazene cation
CH2NH+ Methanimine cation
CHNH2+ Aminocarbene cation
N2H4+ hydrazine cation
CH3NH2+ methyl amine cation
LiS+ Lithium sulfide cation
KO+ Potassium monoxide cation
BeO+ Beryllium monoxide cation
BeO+ Beryllium monoxide cation
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
O2- oxygen diatomic anion
O2+ diatomic oxygen cation
SO+ sulfur monoxide cation
HCO- formyl anion
HCO+ Formyl cation
HNO+ Nitrosyl hydride cation
NOH+ O-protonated nitric oxide
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
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 cation
GaF+ Gallium monofluoride cation
GaCl+ Gallium monochloride cation
SiF- silicon monofluoride anion
SiBr+ Silicon monobromide 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
N3+ azide cation
N3+ azide cation
HN3+ Hydrazoic acid cation
CH3CN- acetonitrile anion
CH3CN- acetonitrile anion
HCNCH2+ 2H-Azirine cation
Li2O+ dilithium oxide cation
N2O- Nitrous oxide anion
CO2+ Carbon dioxide cation
CO2+ Carbon dioxide cation
CS2- Carbon disulfide anion
CS2- Carbon disulfide anion
NO2+ Nitrogen dioxide cation
S3- Sulfur trimer anion
S3+ Sulfur trimer cation
SeO2+ Selenium dioxide cation
C2H4O+ ethylene oxide cation
CH3CHO+ acetaldehyde cation
H2COCH2+ Methyl, (methyleneoxoniumyl)-
CH3SCH3+ dimethyl sulfide cation
SiF2+ Silicon difluoride cation
FOO+ Fluorine dioxide cation
OClO- Chlorine dioxide anion
SF2- sulfur difluoride anion
SF2- sulfur difluoride anion
HFCO+ formyl fluoride cation
C4H2+ diacetlyene cation
HCCCN+ Cyanoacetylene cation
C3H3N+ acrylonitrile cation
C3H3N+ acrylonitrile cation
CH3COCH3- acetone anion
CF2O+ Carbonic difluoride cation
BF3+ boron trifluoride cation
BF3+ boron trifluoride cation
BCl3+ Boron Trichloride cation
CF3- Trifluoromethyl anion
CF3+ Trifluoromethyl cation
SiF3+ Silicon trifluoride cation