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 LSDA /TZVP

Ions
Species Name
H- Hydrogen atom anion
H2- hydrogen diatomic anion
H2+ Hydrogen cation
HeH+ Helium hydride cation
He2+ helium diatomic cation
Li- Lithium atom anion
Li+ Lithium atom cation
Na+ Sodium atom cation
LiH+ lithium hydride cation
NaH+ sodium hydride cation
KH+ Potassium hydrogen cation
Be+ Beryllium atom cation
Mg+ Magnesium atom cation
CaH+ Calcium monohydride cation
BeH2+ Beryllium dihydride cation
BeH2+ Beryllium dihydride cation
B+ Boron atom cation
Al+ Aluminum atom cation
Sc+ Scandium cation
Ga- Gallium atom anion
Ga+ Gallium atom cation
BH- boron monohydride anion
ScH+ Scandium monohydride cation
GaH+ Gallium monohydride cation
BH2- boron dihydride anion
BH2- boron dihydride anion
BH2+ Boron dihydride cation
BH3+ boron trihydride cation
BH4- borohydride anion
C- Carbon atom anion
C+ Carbon atom cation
Si+ Silicon atom cation
Ge- Germanium anion
Ge+ Germanium cation
SiH- silicon monohydride anion
SiH+ silicon monohydride cation
GeH+ Germaniun monohyrdide cation
CH2+ methylene cation
CH2+ methylene cation
GeH2- germylene anion
CH3- methyl anion
CH3+ methyl cation
SiH3+ Silyl cation
GeH3+ germyl cation
N+ Nitrogen atom cation
V+ Vanadium atom cation
As- Arsenic anion
As+ Arsenic cation
AsH+ Arsenic monohydride cation
NH2+ Amino cation
NH2+ Amino cation
AsH2+ Arsenic dihydride cation
NH3- Ammonia anion
NH3+ ammonia cation
NH4+ ammonium cation
PH4+ phosphonium cation
O+ Oxygen atom cation
S- Sulfur atom anion
S+ Sulfur atom cation
OH- hydroxide anion
HS- mercapto anion
HS+ sulfur monohydride cation
CrH+ Chromium hydride cation
HSe+ selenium monohydride cation
H2S- Hydrogen sulfide anion
H2S+ Hydrogen sulfide cation
H3O+ hydronium cation
H3S+ Sulfonium cation
H3Se+ Hydrogen Selenide, protonated
F- Fluorine atom anion
F+ Fluorine atom cation
F+ Fluorine atom cation
F+ Fluorine atom cation
Cl- Chlorine atom anion
Cl+ Chlorine atom cation
Cl+ Chlorine atom cation
Cl+ Chlorine atom cation
HCl+ hydrogen chloride cation
H2Cl+ dihydrogen monochloride cation
H2Br+ protonated hydrogen bromide
Ne+ Neon atom cation
Kr+ Krypton cation
KrH+ Protonated Krypton
Na2+ sodium diatomic cation
NaK+ Sodium Potassium diatomic cation
B2+ Boron diatomic cation
C2+ carbon diatomic cation
C2H- Ethynyl anion
C2H3- vinyl anion
C2H4- Ethylene anion
C2H5- Ethyl anion
C2H7+ Ethane, protonated
BeN+ Beryllium mononitride cation
BeN+ Beryllium mononitride cation
CN- cyanide anion
N2- nitrogen diatomic anion
N2+ diatomic nitrogen cation
HCN+ hydrogen cyanide cation
N2H2+ trans-diazene cation
CH2NH2+ methyleneamine cation
N2H5+ protonated hydrazine
CH3PH3+ methyl phosphine, protonated
LiS+ Lithium sulfide cation
KO+ Potassium monoxide cation
BeO+ Beryllium monoxide cation
CO- carbon monoxide anion
CO+ carbon monoxide cation
GeO+ Germanium monoxide cation
NO+ nitric oxide cation
NS- nitrogen sulfide anion
O2- oxygen diatomic anion
O2+ diatomic oxygen cation
COH+ Carbon Monoxide, protonated
HCO- formyl anion
NOH+ O-protonated nitric oxide
HO2+ Hydroperoxy cation
H2CO- formaldehyde anion
H2CO- formaldehyde anion
H2CS- thioformaldehyde anion
H2CS- thioformaldehyde anion
H2CS+ thioformaldehyde cation
H2O2+ Hydrogen peroxide cation
H2S2+ hydrogen disulfide cation
CH2OH+ hydroxymethyl cation
CH3O- methoxy anion
CH3O+ Methoxy cation
H2CSH+ Thioformaldehyde, protonated
CH3OH- Methyl alcohol anion
CH3OH- Methyl alcohol anion
CH3OH+ Methyl alcohol cation
CH3OH2+ Methanol, protonated
CH3SH2+ protonated methylsulfide
H5O2+ Dihydroxonium ion
BeF- Beryllium monofluoride anion
MgF+ magnesium fluoride cation
GaF+ Gallium monofluoride cation
GaCl+ Gallium monochloride cation
SiF- silicon monofluoride anion
SiF+ silicon monofluoride cation
GeF+ Germanium monofluoride cation
BrO- Bromine monoxide anion
F2- flourine diatomic anion
Cl2- chlorine diatomic anion
HOBr+ Hypobromous acid cation
F2H+ Fluorine, protonated
FHF- Hydrogen difluoride anion
Cl2H+ Chlorine, protonated
Ne2+ Neon diatomic cation
Ar2+ Argon diatomic cation
Li3+ Lithium trimer cation
C3H5+ Allyl cation
C3H7+ cyclopropane, protonated
CH3CHCH3+ Isopropyl cation
N3+ azide cation
N3+ azide cation
HNCNH2+ diiminomethane, protonated
NCNH3+ Cyanamide, protonated
C2H5NH+ Protonated Aziridine
C2H6N+ aziridine, protonated
(CH3)2NH2+ dimethylammonium cation
CH3CH2NH3+ ethylamine, protonated
Li2O+ dilithium oxide cation
N2O- Nitrous oxide anion
NO2+ Nitrogen dioxide cation
S3- Sulfur trimer anion
S3+ Sulfur trimer cation
SeO2+ Selenium dioxide cation
HNNO+ Nitrous oxide, N-protonated
NNOH+ Nitrous Oxide, O-protonated
O3H+ protonated ozone
SO2H+ protonated sulfur dioxide
H2COO+ dioxymethyl cation
CH2COH+ ketene, protonated
H2CONH2+ protonated formamide
C2H4OH+ ethylene oxide, protonated
CH3CHOH+ acetaldehyde, protonated
FCO+ Carbonyl fluoride cation
SiF2+ Silicon difluoride cation
OClO- Chlorine dioxide anion
SF2- sulfur difluoride anion
SF2- sulfur difluoride anion
F3- trifluoride anion
Cl3- trichloride anion
HFCO+ formyl fluoride cation
HCCCN+ Cyanoacetylene cation
CH3NHN2+ methyl azide, protonated
CH6N3+ guanidinium
CH6N3+ guanidinium
(CH3)3NH+ protonated trimethyl amine
C3H7NH3+ n-propylamine, protonated
NO3- nitrate anion
NO3+ nitrogen trioxide cation
H2NO3+ Nitric Acid, Protonated
H3CO3+ carbonic acid, protonated
NH2COOH2+ Carbamic acid, O-protonated
NH3COOH+ protonated Carbamic acid
CH5N2O+ urea, N-protonated
H2NCOHNH2+ urea, protonated
BF3+ boron trifluoride cation
BF3+ boron trifluoride cation
CF3- Trifluoromethyl anion
CF3+ Trifluoromethyl cation
SiF3+ Silicon trifluoride cation
NF3H+ protonated nitrogen trifluoride
AsF3H+ Arsenic trifluoride, protonated
CH2ClCH2OH2+ 2-chloroethanol, protonated
C3H3N2- imidizolyl anion
C4H4N- pyrrolide anion
C4H6N+ pyrrole, alpha-protonated
C4H6N+ pyrrole, beta-protonated
C4H6N+ pyrrole, protonated
HSO4- bisulfate anion
C6H5- phenyl anion
C6H7+ benzene, protonated
C5H6N+ Pyridinium
SF5+ pentafluoro sulfur cation
C7H7+ cycloheptatrienyl cation
CF3COO- trifluoro acetate anion
PF6- Hexafluorophosphate ion