National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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III.F.1. (I.A.4.)

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

Ions
Species	Name
Al^-	Aluminum atom anion
BH₃⁺	boron trihydride cation
BH₃⁺	boron trihydride cation
AlH₃^-	aluminum trihydride anion
BH₄^-	borohydride anion
Si^-	Silicon atom anion
CH₂^-	methylene anion
SiH₃⁺	Silyl cation
SiH₅⁺	Silane, protonated
V⁺	Vanadium atom cation
As^-	Arsenic anion
As⁺	Arsenic cation
NH₂⁺	Amino cation
NH₂⁺	Amino cation
PH₃⁺	Phosphine cation
O⁺	Oxygen atom cation
OH⁺	hydoxyl cation
HS^-	mercapto anion
HS⁺	sulfur monohydride cation
CrH⁺	Chromium hydride cation
H₂O^-	water anion
H₂O^-	water anion
H₂O⁺	water cation
H₂S⁺	Hydrogen sulfide cation
H₃S⁺	Sulfonium cation
F⁺	Fluorine atom cation
Cl⁺	Chlorine atom cation
HCl⁺	hydrogen chloride cation
H₂Cl⁺	dihydrogen monochloride cation
Ne⁺	Neon atom cation
Kr⁺	Krypton cation
ArH⁺	Argon hydride cation
KrH⁺	Protonated Krypton
Na₂^-	sodium diatomic anion
B₂H₆⁺	Diborane cation
C₂H^-	Ethynyl anion
C₂H₂⁺	acetylene cation
H₂CC^-	vinylidene anion
C₂H₄⁺	Ethylene cation
HCN⁺	hydrogen cyanide cation
HNC⁺	hydrogen isocyanide cation
NNH⁺	Dinitrogen monohydride cation
N₂H₂⁺	trans-diazene cation
CH₂NH⁺	Methanimine 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
SO⁺	sulfur monoxide cation
HCO^-	formyl anion
HNO⁺	Nitrosyl hydride cation
HSO⁺	Sulfur Monoxide, S-protonated
SOH⁺	Sulfur Monoxide, protonated
H₂CO^-	formaldehyde anion
H₂CO⁺	formaldehyde cation
NH₂OH⁺	Hydroxylamine cation
NH₃OH⁺	N-protonated hydroxylamine
F₂⁺	flourine diatomic cation
Cl₂⁺	chlorine diatomic cation
HOCl⁺	hypochlorous acid cation
ClFH⁺	Chlorine fluoride, F-protonated
FClH⁺	Chlorine fluoride, Cl-protonated
LiNe⁺	Lithium Neon cation
O₃H⁺	protonated ozone
H₂COO⁺	dioxymethyl cation
OClO^-	Chlorine dioxide anion
BF₃⁺	boron trifluoride cation