return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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List of which calculations are completed at SVWN /3-21G*

Ions
Species Name
Li+ Lithium atom cation
Na+ Sodium atom cation
Be+ Beryllium atom cation
Mg+ Magnesium atom cation
B+ Boron atom cation
Al+ Aluminum atom cation
C+ Carbon atom cation
Si+ Silicon atom cation
CH4- Methane anion
CH4- Methane anion
CH4+ Methane cation
CH4+ Methane cation
CH4+ Methane cation
N+ Nitrogen atom cation
O+ Oxygen atom cation
F+ Fluorine atom cation
Cl+ Chlorine atom cation
Ne+ Neon atom cation
C2H2+ acetylene cation
C2H4- Ethylene anion
C2H4- Ethylene anion
C2H4+ Ethylene cation
C2H4+ Ethylene cation
C2H6+ ethane cation
C2H6+ ethane cation
HCN- Hydrogen cyanide anion
N2H4+ hydrazine cation
CH3NH2+ methyl amine cation
H2CO- formaldehyde anion
H2CO+ formaldehyde cation
H2CO+ formaldehyde cation
CH3OH- Methyl alcohol anion
CH3OH- Methyl alcohol anion
CH3OH+ Methyl alcohol cation
CH3SH+ Methanethiol cation
CH3CN- acetonitrile anion
CH3CN+ Acetonitrile cation
CH3CN+ Acetonitrile cation
CO2- Carbon dioxide anion
CO2+ Carbon dioxide cation
CO2+ Carbon dioxide cation
CS2- Carbon disulfide anion
C3H3N+ acrylonitrile cation
C3H3N+ acrylonitrile cation
HCO3- bicarbonate anion
CH3COO- acetate anion
CH3COCH3- acetone anion
NC4H12+ tetramethyl ammonium cation
C2HF3+ Trifluoroethylene cation