Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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 |