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 ROMP2 /cc-pV(T+d)Z

Ions

Species	Name
He2+	helium diatomic cation
CH2+	methylene cation
PH4+	phosphonium cation
H2S+	Hydrogen sulfide cation
H3S+	Sulfonium cation
Cl-	Chlorine atom anion
HCl+	hydrogen chloride cation
H2Cl+	dihydrogen monochloride cation
Be2-	Beryllium diatomic anion
BC-	boron monocarbide anion
BeN-	Beryllium mononitride anion
LiO-	lithium oxide anion
LiO+	lithium oxide cation
BeO-	Beryllium monoxide anion
BeO+	Beryllium monoxide cation
BO-	boron monoxide anion
HSO+	Sulfur Monoxide, S-protonated
SOH+	Sulfur Monoxide, protonated
H2S2+	hydrogen disulfide cation
LiF-	lithium fluoride anion
LiF+	lithium fluoride cation
BeF-	Beryllium monofluoride anion
BeF+	Beryllium monofluoride cation
SF+	sulfur monofluoride cation
SCl+	sulfur monochloride cation
Cl2-	chlorine diatomic anion
Cl2+	chlorine diatomic cation
S3+	Sulfur trimer cation