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 ROMP2 /Def2TZVPP

Ions
Species Name
He+ Helium atom cation
HeH+ Helium hydride cation
He2+ helium diatomic cation
BeH2+ Beryllium dihydride cation
Al- Aluminum atom anion
Al+ Aluminum atom cation
Ga- Gallium atom anion
Ga+ Gallium atom cation
GaH+ Gallium monohydride cation
BH3+ boron trihydride cation
BH3+ boron trihydride cation
AlH3- aluminum trihydride anion
BH4- borohydride anion
Si- Silicon atom anion
Ge- Germanium anion
CH2- methylene anion
SiH3+ Silyl cation
GeH3+ germyl cation
As- Arsenic anion
NH2+ Amino cation
AsH3+ Arsine cation
Se- Selenium atom anion
Se+ Selenium atom cation
Te+ Tellurium atom cation
OH+ hydoxyl cation
HS- mercapto anion
HS+ sulfur monohydride cation
HSe+ selenium monohydride cation
H2O- water anion
H2O- water anion
H2O+ water cation
H2Se+ Hydrogen selenide cation
H3S+ Sulfonium cation
Br- Bromine atom anion
Br+ Bromine atom cation
I- Iodine atom anion
I+ Iodine 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
HI+ Hydrogen iodide cation
H2Cl+ dihydrogen monochloride cation
H2I+ Iodonium
Kr+ Krypton cation
Na2- sodium diatomic anion
B2H6+ Diborane cation
C2H2+ acetylene cation
H2CC- vinylidene anion
HCCH- acetylene anion
HCCH- acetylene anion
HCN+ hydrogen cyanide cation
HNC+ hydrogen isocyanide cation
HCP+ Phosphaethyne cation
CH2NH+ Methanimine cation
CHNH2+ Aminocarbene cation
CO+ carbon monoxide cation
SiSe+ Silicon Monoselenide cation
NO- nitric oxide anion
SO+ sulfur monoxide cation
HCO- formyl anion
HCO+ Formyl cation
HNO+ Nitrosyl hydride cation
SOH+ Sulfur Monoxide, protonated
H2CO- formaldehyde anion
H2CO- formaldehyde anion
H2CO+ formaldehyde cation
H2CS- thioformaldehyde anion
H2CS- thioformaldehyde anion
NH2OH+ Hydroxylamine cation
CH3OH+ Methyl alcohol cation
NH2OH2+ protonated hydroxylamine
NH3OH+ N-protonated hydroxylamine
NaF+ sodium fluoride cation
LiF+ lithium fluoride 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 cation
ClF+ clorine monofluoride cation
Cl2+ chlorine diatomic cation
Br2- bromine diatomic anion
Br2+ bromine diatomic cation
I2+ Iodine diatomic cation
HOCl+ hypochlorous acid cation
CH3F+ methyl fluoride cation
CH3Cl+ Methyl chloride cation
HN3+ Hydrazoic acid cation
CH3CN- acetonitrile anion
CH3CN- acetonitrile anion
HCNCH2+ 2H-Azirine cation
C2H4O+ ethylene oxide cation
CH3CHO+ acetaldehyde cation
H2COCH2+ Methyl, (methyleneoxoniumyl)-
CH3SCH3+ dimethyl sulfide cation
FOO+ Fluorine dioxide cation
OClO- Chlorine dioxide anion
I3- triiodide
C4H2+ diacetlyene cation
CF2O+ Carbonic difluoride cation
BF3+ boron trifluoride cation
BCl3+ Boron Trichloride cation