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

List of which calculations are completed at PBE1PBE /6-311+G(3df,2p)

Ions
Species Name
He+ Helium atom cation
HeH+ Helium hydride cation
He2+ helium diatomic cation
Li+ Lithium atom cation
Na+ Sodium atom cation
Be+ Beryllium atom cation
Mg+ Magnesium atom cation
ZnH+ Zinc, protonated
BeH2+ Beryllium dihydride cation
B+ Boron atom cation
Al- Aluminum atom anion
Al+ Aluminum atom cation
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
C+ Carbon atom cation
Si- Silicon atom anion
Si+ Silicon atom cation
Ge- Germanium anion
Ge+ Germanium cation
CH2- methylene anion
SiH3+ Silyl cation
GeH3+ germyl cation
SiH5+ Silane, protonated
N+ Nitrogen atom cation
V+ Vanadium atom cation
As- Arsenic anion
As+ Arsenic cation
NH2+ Amino cation
NH2+ Amino cation
PH3+ Phosphine cation
AsH3+ Arsine cation
AsH4+ Arsonium
O+ Oxygen 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 anion
HSe+ selenium monohydride cation
H2O- water anion
H2O- water anion
H2O+ water cation
H2S+ Hydrogen sulfide cation
H2Se+ Hydrogen selenide cation
H3S+ Sulfonium cation
H3Se+ Hydrogen Selenide, protonated
F+ Fluorine 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
B2H6+ Diborane cation
C2H- Ethynyl anion
C2H2+ acetylene cation
C2H2+ acetylene cation
H2CC- vinylidene anion
HCCH- acetylene anion
HCCH- acetylene anion
C2H3+ vinyl cation
C2H3+ vinyl cation
C2H4+ Ethylene 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
N2H7+ ammonia ammonium dimer
CO- carbon monoxide anion
CO+ carbon monoxide cation
SiSe+ Silicon Monoselenide cation
NO- nitric oxide anion
NO+ nitric oxide cation
O2-- dioxygen dianion
SO+ sulfur monoxide cation
HCO- formyl anion
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
H2CS- thioformaldehyde anion
H2CS- thioformaldehyde anion
CH2OH+ hydroxymethyl cation
CH3O- methoxy anion
NH2OH+ Hydroxylamine cation
CH3OH+ Methyl alcohol cation
NH2OH2+ protonated hydroxylamine
NH3OH+ N-protonated hydroxylamine
H5O2+ Dihydroxonium ion
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 cation
ClF+ clorine monofluoride cation
Cl2+ chlorine diatomic cation
Br2- bromine diatomic anion
Br2+ bromine diatomic cation
HOCl+ hypochlorous 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
CH3CHCH3+ Isopropyl cation
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
C2H6N+ aziridine, protonated
O3H+ protonated ozone
O3H+ protonated ozone
H2COO+ dioxymethyl cation
CH2COH+ ketene, protonated
C2H4O+ ethylene oxide cation
CH3CHO+ acetaldehyde cation
H2COCH2+ Methyl, (methyleneoxoniumyl)-
NH2CHOH+ Formamide, O-protonated
C2H4OH+ ethylene oxide, protonated
CH3SCH3+ dimethyl sulfide cation
FOO+ Fluorine dioxide cation
OClO- Chlorine dioxide anion
PF2+ Phosphorus difluoride cation
Br3- tribromide anion
CHF2+ difluoromethyl cation
CHFCl+ Chlorofluoromethyl cation
CHCl2+ dichloromethyl cation
C4H2+ diacetlyene cation
HCCCN+ Cyanoacetylene cation
CS3-- Carbonotrithioate
SO3-- Sulfate dianion
CF2O+ Carbonic difluoride cation
BF3+ boron trifluoride cation
BCl3+ Boron Trichloride cation
AsF3H+ Arsenic trifluoride, protonated
SiF5- silicon pentafluoride anion
C7H7+ cycloheptatrienyl cation
B12H12-- Dodecahydrododecaborate(2-)