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 LSDA /Def2TZVPP

Ions

Species	Name
HeH+	Helium hydride cation
He2+	helium diatomic cation
BH4-	borohydride anion
SiH3+	Silyl cation
NH2+	Amino cation
NH2+	Amino cation
HS-	mercapto anion
HS+	sulfur monohydride cation
H3S+	Sulfonium cation
I-	Iodine atom anion
I+	Iodine atom cation
HCl+	hydrogen chloride cation
HI+	Hydrogen iodide cation
H2Cl+	dihydrogen monochloride cation
H2I+	Iodonium
Kr+	Krypton cation
KrH+	Protonated Krypton
C2H-	Ethynyl anion
HCN+	hydrogen cyanide cation
NO+	nitric oxide cation
HCO-	formyl anion
H2CO-	formaldehyde anion
H2CS-	thioformaldehyde anion
H2CS-	thioformaldehyde anion
H5O2+	Dihydroxonium ion
I2+	Iodine diatomic cation
F2H+	Fluorine, protonated
Cl2H+	Chlorine, protonated
C2H6N+	aziridine, protonated
CH2COH+	ketene, protonated
C2H4OH+	ethylene oxide, protonated
OClO-	Chlorine dioxide anion
AsF3H+	Arsenic trifluoride, protonated