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 LSDA /6-311+G(3df,2p)

Ions
Species Name
HeH+ Helium hydride cation
He2+ helium diatomic cation
Li+ Lithium atom cation
Na+ Sodium atom cation
Be+ Beryllium atom cation
Mg+ Magnesium atom cation
B+ Boron atom cation
Al+ Aluminum atom cation
BH4- borohydride anion
C+ Carbon atom cation
Si+ Silicon atom cation
SiH3+ Silyl cation
N+ Nitrogen atom cation
V+ Vanadium atom cation
NH2+ Amino cation
NH2+ Amino cation
O+ Oxygen atom cation
HS- mercapto anion
HS+ sulfur monohydride cation
CrH+ Chromium hydride 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
KrH+ Protonated Krypton
C2H- Ethynyl anion
C2H4+ Ethylene cation
HCN+ hydrogen cyanide cation
N2H2+ trans-diazene cation
CO- carbon monoxide anion
NO+ nitric oxide cation
HCO- formyl anion
H2CO- formaldehyde anion
H2CO- formaldehyde anion
H2CS- thioformaldehyde anion
H2CS- thioformaldehyde anion
CH2OH+ hydroxymethyl cation
CH3O- methoxy anion
H5O2+ Dihydroxonium ion
F2H+ Fluorine, protonated
Cl2H+ Chlorine, protonated
CH3CHCH3+ Isopropyl cation
C2H6N+ aziridine, protonated
H2COO+ dioxymethyl cation
CH2COH+ ketene, protonated
C2H4OH+ ethylene oxide, protonated
OClO- Chlorine dioxide anion
HCCCN+ Cyanoacetylene cation
AsF3H+ Arsenic trifluoride, protonated
C7H7+ cycloheptatrienyl cation