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 ROHF /6-31G(2df,p)

Ions
Species Name
H- Hydrogen atom anion
He2+ helium diatomic cation
He2+ helium diatomic cation
Be+ Beryllium atom cation
Mg+ Magnesium atom cation
B+ Boron atom cation
AlH2- aluminum dihydride anion
AlH2+ aluminum dihydride cation
BH3+ boron trihydride cation
BH3+ boron trihydride cation
AlH3- aluminum trihydride anion
AlH3- aluminum trihydride anion
AlH3+ aluminum trihydride cation
C+ Carbon atom cation
Si+ Silicon atom cation
CH2+ methylene cation
SiH2- silicon dihydride anion
SiH2+ silicon dihydride cation
SiH3- Silyl anion
SiH3+ Silyl cation
SiH3+ Silyl cation
N+ Nitrogen atom cation
PH2- Phosphino anion
PH2+ Phosphino cation
PH3+ Phosphine cation
PH3+ Phosphine cation
O+ Oxygen atom cation
H2S+ Hydrogen sulfide cation
H2S+ Hydrogen sulfide cation
H2Se+ Hydrogen selenide cation
H2Se+ Hydrogen selenide cation
F+ Fluorine atom cation
Cl+ Chlorine atom cation
Ne+ Neon atom cation
ArH+ Argon hydride cation
Be2- Beryllium diatomic anion
BC- boron monocarbide anion
SiC- silicon monocarbide anion
SiC+ silicon monocarbide cation
C2H3+ vinyl cation
C2H4- Ethylene anion
C2H4+ Ethylene cation
BeN- Beryllium mononitride anion
SiP- Silicon monophosphide anion
SiP+ Silicon monophosphide cation
HPO+ Hydrogen phosphorus oxide cation
H2CN+ hydrocyanonium cation
LiO- lithium oxide anion
LiO- lithium oxide anion
LiO+ lithium oxide cation
BeO- Beryllium monoxide anion
BeO+ Beryllium monoxide cation
BO- boron monoxide anion
NS- nitrogen sulfide anion
HCO+ Formyl cation
HCS+ Thioformyl cation
HNO- Nitrosyl hydride anion
HNO+ Nitrosyl hydride cation
HNO+ Nitrosyl hydride cation
HO2- Hydroperoxy anion
HO2+ Hydroperoxy cation
LiF- lithium fluoride anion
LiF+ lithium fluoride cation
LiF+ lithium fluoride cation
BeF- Beryllium monofluoride anion
BeF+ Beryllium monofluoride cation
CF- carbon monofluoride anion
NCl- nitrogen monochloride anion
NCl+ nitrogen monochloride cation
C3+ carbon trimer cation
C3H3- Propargyl anion
C3H3+ Propargyl cation
CH3CN- acetonitrile anion
N2O- Nitrous oxide anion
N2O+ Nitrous oxide cation
CO2+ Carbon dioxide cation
OCS+ Carbonyl sulfide cation
CS2+ Carbon disulfide cation
NO2- Nitrogen dioxide anion
NO2+ Nitrogen dioxide cation
NO2+ Nitrogen dioxide cation
PO2+ Phosphorus dioxide cation
O3- Ozone anion
O3+ Ozone cation
SO2- Sulfur dioxide anion
SO2+ Sulfur dioxide cation
HOCO+ Hydrocarboxyl cation
HNO2+ nitrous acid cation
CH2CO+ Ketene cation
CH3OO+ methylperoxy cation
CF2- Difluoromethylene anion
CF2+ Difluoromethylene cation
CCl2+ dichloromethylene cation
ClOO+ chloroperoxy cation
OClO+ Chlorine dioxide cation
NF2+ Difluoroamino cation
SF2+ sulfur difluoride cation
HCCF+ fluoroacetylene cation
C4H2+ diacetlyene cation
C4H2+ diacetlyene cation
C2N2+ Cyanogen cation
HCCCN+ Cyanoacetylene cation
HCCCN+ Cyanoacetylene cation
C3H3N+ acrylonitrile cation
NO3+ nitrogen trioxide cation
NO3+ nitrogen trioxide cation
SO3- Sulfur trioxide anion
SO3- Sulfur trioxide anion
SO3+ Sulfur trioxide cation
C2Cl2+ dichloroacetylene cation
BF3- Borane, trifluoro- anion
BF3+ boron trifluoride cation
CF3- Trifluoromethyl anion
CF3- Trifluoromethyl anion
CF3+ Trifluoromethyl cation
CF3+ Trifluoromethyl cation
CCl3- Trichloromethyl anion
CCl3+ Trichloromethyl cation
NF3- Nitrogen trifluoride anion
NF3+ Nitrogen trifluoride cation
C3O2+ Carbon suboxide cation
C2HF3+ Trifluoroethylene cation