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 PBEPBEultrafine /6-31G*

Ions
Species Name
H- Hydrogen atom anion
H+ Hydrogen atom cation
H2- hydrogen diatomic anion
H2+ Hydrogen cation
He+ Helium atom cation
HeH+ Helium hydride cation
He2+ helium diatomic cation
Li- Lithium atom anion
Li+ Lithium atom cation
Na+ Sodium atom cation
LiH+ lithium hydride cation
NaH+ sodium hydride cation
Be+ Beryllium atom cation
Mg+ Magnesium atom cation
CaH+ Calcium monohydride cation
ZnH+ Zinc, protonated
BeH2+ Beryllium dihydride cation
BeH2+ Beryllium dihydride cation
BeH2+ Beryllium dihydride cation
B+ Boron atom cation
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
Ga+ Gallium atom cation
BH- boron monohydride anion
ScH+ Scandium monohydride cation
GaH+ Gallium monohydride cation
GaH+ Gallium monohydride cation
BH2- boron dihydride anion
BH2- boron dihydride anion
BH2+ Boron dihydride cation
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
Ge+ Germanium cation
SiH- silicon monohydride anion
SiH+ silicon monohydride cation
GeH+ Germaniun monohyrdide cation
CH2- methylene anion
CH2+ methylene cation
CH2+ methylene cation
GeH2- germylene anion
CH3- methyl anion
CH3+ methyl cation
SiH3+ Silyl cation
GeH3+ germyl cation
GeH3+ germyl cation
CH4- Methane anion
SiH5+ Silane, protonated
N+ Nitrogen atom cation
V+ Vanadium atom cation
As- Arsenic anion
As+ Arsenic cation
As+ Arsenic cation
AsH+ Arsenic monohydride cation
NH2+ Amino cation
NH2+ Amino cation
AsH2+ Arsenic dihydride cation
NH3- Ammonia anion
NH3+ ammonia cation
PH3+ Phosphine cation
AsH3+ Arsine cation
AsH3+ Arsine cation
AsH4+ Arsonium
NH4+ ammonium cation
PH4+ phosphonium cation
O+ Oxygen atom cation
S- Sulfur atom anion
S+ Sulfur atom cation
Se- Selenium atom anion
Se+ Selenium atom cation
OH- hydroxide anion
OH+ hydoxyl cation
HS- mercapto anion
HS+ sulfur monohydride cation
CrH+ Chromium hydride cation
HSe- selenium monohydride anion
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
H3O+ hydronium cation
H3S+ Sulfonium cation
H3Se+ Hydrogen Selenide, protonated
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 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
H2Br+ protonated hydrogen bromide
Ne+ Neon atom cation
Kr+ Krypton cation
HeLi+ Helium Lithium cation
ArH+ Argon hydride cation
KrH+ Protonated Krypton
Na2- sodium diatomic anion
Na2+ sodium diatomic cation
NaK+ Sodium Potassium diatomic cation
B2+ Boron diatomic cation
B2H6+ Diborane cation
C2+ carbon diatomic cation
C2H- Ethynyl anion
C2H2+ acetylene cation
C2H2+ acetylene cation
H2CC- vinylidene anion
HCCH- acetylene anion
HCCH- acetylene anion
C2H3- vinyl anion
C2H3+ vinyl cation
C2H3+ vinyl cation
C2H4- Ethylene anion
C2H4+ Ethylene cation
C2H5- Ethyl anion
BeN+ Beryllium mononitride cation
BeN+ Beryllium mononitride cation
CN- cyanide anion
N2- nitrogen diatomic anion
N2+ diatomic nitrogen cation
HCN+ hydrogen cyanide cation
HNC+ hydrogen isocyanide cation
HCP+ Phosphaethyne cation
NNH+ Dinitrogen monohydride cation
N2H2+ trans-diazene cation
CH2NH+ Methanimine cation
CHNH2+ Aminocarbene cation
CH2NH2+ methyleneamine cation
N2H4+ hydrazine cation
CH3NH2+ methyl amine cation
N2H5+ protonated hydrazine
CH3PH3+ methyl phosphine, protonated
N2H7+ ammonia ammonium dimer
LiS+ Lithium sulfide cation
KO+ Potassium 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
NO+ nitric oxide cation
NS- nitrogen sulfide anion
O2- oxygen diatomic anion
O2-- dioxygen dianion
O2+ diatomic oxygen cation
SO+ sulfur monoxide cation
COH+ Carbon Monoxide, protonated
HCO- formyl anion
HCO+ Formyl cation
HNO+ Nitrosyl hydride cation
NOH+ O-protonated nitric oxide
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
H2O2+ Hydrogen peroxide cation
H2O2+ Hydrogen peroxide 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
CH3OH+ Methyl alcohol cation
CH3SH+ Methanethiol cation
NH2OH2+ protonated hydroxylamine
NH3OH+ N-protonated hydroxylamine
CH3SH2+ protonated methylsulfide
H5O2+ Dihydroxonium ion
NaF+ sodium fluoride cation
LiF+ lithium fluoride cation
BeF- Beryllium monofluoride anion
MgF+ magnesium fluoride cation
GaF+ Gallium monofluoride cation
GaCl+ Gallium monochloride cation
SiF- silicon monofluoride anion
SiF+ silicon monofluoride cation
GeF+ Germanium monofluoride cation
GeCl+ Germanium monochloride cation
SiBr+ Silicon monobromide cation
ClO+ chlorine monoxide cation
SF+ sulfur monofluoride cation
SCl+ sulfur monochloride cation
BrO- Bromine monoxide anion
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
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
C3H7+ cyclopropane, protonated
CH3CHCH3+ Isopropyl cation
N3+ azide cation
N3+ azide cation
HN3+ Hydrazoic acid cation
HNNNH+ 1,2-Triazadienium
NH2NN+ hydrazoic acid, protonated
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
N2O- Nitrous oxide anion
CO2+ Carbon dioxide cation
CS2- Carbon disulfide anion
NO2+ Nitrogen dioxide cation
S3+ Sulfur trimer cation
SeO2+ Selenium dioxide cation
HNNO+ Nitrous oxide, N-protonated
NNOH+ Nitrous Oxide, O-protonated
O3H+ protonated ozone
O3H+ protonated ozone
SO2H+ protonated sulfur dioxide
H2COO+ dioxymethyl cation
CH2COH+ ketene, protonated
C2H4O+ ethylene oxide cation
CH3CHO+ acetaldehyde cation
H2COCH2+ Methyl, (methyleneoxoniumyl)-
H2CONH2+ protonated formamide
NH2CHOH+ Formamide, O-protonated
C2H4OH+ ethylene oxide, protonated
CH3CHOH+ acetaldehyde, protonated
CH3SCH3+ dimethyl sulfide cation
FCO+ Carbonyl fluoride cation
SiF2+ Silicon difluoride cation
FOO+ Fluorine dioxide cation
OClO- Chlorine dioxide anion
PF2+ Phosphorus difluoride cation
SF2- sulfur difluoride anion
SF2- sulfur difluoride anion
F3- trifluoride anion
Cl3- trichloride anion
Br3- tribromide anion
HFCO+ formyl fluoride cation
CHF2+ difluoromethyl cation
CHFCl+ Chlorofluoromethyl cation
CHCl2+ dichloromethyl cation
C4H2+ diacetlyene cation
HCCCN+ Cyanoacetylene cation
C3H3N+ acrylonitrile cation
CH3NHN2+ methyl azide, protonated
(CH3)3NH+ protonated trimethyl amine
C3H7NH3+ n-propylamine, protonated
CS3-- Carbonotrithioate
NO3- nitrate anion
NO3+ nitrogen trioxide cation
SO3-- Sulfate dianion
NH2COOH2+ Carbamic acid, O-protonated
NH3COOH+ protonated Carbamic acid
CH5N2O+ urea, N-protonated
H2NCOHNH2+ urea, protonated
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
NF3H+ protonated nitrogen trifluoride
AsF3H+ Arsenic trifluoride, protonated
CH2ClCH2OH2+ 2-chloroethanol, protonated
C3H3N2- imidizolyl anion
C4H4N- pyrrolide anion
C4H6N+ pyrrole, alpha-protonated
C4H6N+ pyrrole, beta-protonated
C4H6N+ pyrrole, protonated
NC4H12+ tetramethyl ammonium cation
HSO4- bisulfate anion
C6H5- phenyl anion
C6H7+ benzene, protonated
C5H6N+ Pyridinium
SiF5- silicon pentafluoride anion
SF5+ pentafluoro sulfur cation
C7H7+ cycloheptatrienyl cation
CF3COO- trifluoro acetate anion
PF6- Hexafluorophosphate ion
B12H12-- Dodecahydrododecaborate(2-)