National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XIIGeometries
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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 B2PLYP=FULL /daug-cc-pVDZ

Ions
Species Name
H- Hydrogen atom anion
H2- hydrogen diatomic anion
He+ Helium atom cation
Li- Lithium atom anion
ZnH+ Zinc, protonated
Al- Aluminum atom anion
Al+ Aluminum atom cation
Ga- Gallium atom anion
Ga+ Gallium atom cation
GaH+ Gallium monohydride cation
AlH3- aluminum trihydride anion
Si- Silicon atom anion
Ge- Germanium anion
Ge+ Germanium cation
CH2- methylene anion
CH3- methyl anion
GeH3+ germyl cation
SiH5+ Silane, protonated
As- Arsenic anion
As+ Arsenic cation
PH3+ Phosphine cation
AsH3+ Arsine cation
AsH4+ Arsonium
S- Sulfur atom anion
Se- Selenium atom anion
Se+ Selenium atom cation
OH- hydroxide anion
OH+ hydoxyl cation
HSe- selenium monohydride anion
HSe+ selenium monohydride cation
H2O- water anion
H2O- water anion
H2Se+ Hydrogen selenide cation
H3Se+ Hydrogen Selenide, protonated
F- Fluorine atom anion
Cl- Chlorine atom anion
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
H2Br+ protonated hydrogen bromide
HeLi+ Helium Lithium cation
ArH+ Argon hydride cation
Na2- sodium diatomic anion
B2H6+ Diborane cation
C2H- Ethynyl anion
C2H2+ acetylene cation
C2H2+ acetylene cation
C2H3+ vinyl cation
C2H3+ vinyl cation
N2- nitrogen diatomic anion
HNC+ hydrogen isocyanide cation
HCP+ Phosphaethyne cation
NNH+ Dinitrogen monohydride cation
CH2NH+ Methanimine cation
CHNH2+ Aminocarbene cation
CO- carbon monoxide anion
CO+ carbon monoxide cation
SiSe+ Silicon Monoselenide cation
NO- nitric oxide anion
O2- oxygen diatomic anion
O2-- dioxygen dianion
SO+ sulfur monoxide cation
HCO+ Formyl cation
HNO+ Nitrosyl hydride cation
HSO+ Sulfur Monoxide, S-protonated
SOH+ Sulfur Monoxide, protonated
H2CO- formaldehyde anion
H2CO- formaldehyde anion
H2CO+ formaldehyde cation
NH2OH+ Hydroxylamine cation
CH3OH+ Methyl alcohol cation
NH2OH2+ protonated hydroxylamine
NH3OH+ N-protonated hydroxylamine
NaF+ sodium fluoride cation
LiF+ lithium fluoride cation
GeCl+ Germanium monochloride cation
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 cation
Br2- bromine diatomic anion
Br2+ bromine diatomic cation
HOCl+ hypochlorous acid cation
ClFH+ Chlorine fluoride, F-protonated
FClH+ Chlorine fluoride, Cl-protonated
CH2F+ fluoromethyl cation
CH2Cl+ chloromethyl cation
CH3F+ methyl fluoride cation
CH3Cl+ Methyl chloride cation
NH3Cl+ protonated monochloroammonia
HN3+ Hydrazoic acid cation
HNNNH+ 1,2-Triazadienium
NH2NN+ hydrazoic acid, protonated
CH3CN- acetonitrile anion
CH3CN- acetonitrile anion
HCNCH2+ 2H-Azirine cation
NH2CNH+ cyanamide, cn protonated
NH3CN+ cyanamide, amine protonated
O3H+ protonated ozone
O3H+ protonated ozone
C2H4O+ ethylene oxide cation
CH3CHO+ acetaldehyde cation
H2COCH2+ Methyl, (methyleneoxoniumyl)-
NH2CHOH+ Formamide, O-protonated
FOO+ Fluorine dioxide cation
PF2+ Phosphorus difluoride cation
Br3- tribromide anion
CHF2+ difluoromethyl cation
CHFCl+ Chlorofluoromethyl cation
CHCl2+ dichloromethyl cation
C4H2+ diacetlyene cation
SO3-- Sulfate dianion
CF2O+ Carbonic difluoride cation
BF3+ boron trifluoride cation
BCl3+ Boron Trichloride cation
B12H12-- Dodecahydrododecaborate(2-)