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 AM1

Ions
Species Name
H- Hydrogen atom anion
H- Hydrogen atom anion
H+ Hydrogen atom cation
H2- hydrogen diatomic anion
Li- Lithium atom anion
BeH2+ Beryllium dihydride cation
BeH2+ Beryllium dihydride cation
Al- Aluminum atom anion
Al+ Aluminum atom cation
Al+ Aluminum atom cation
AlH- aluminum monohydride anion
BH3- boron trihydride anion
BH3+ boron trihydride cation
BH3+ boron trihydride cation
BH3+ boron trihydride cation
AlH3- aluminum trihydride anion
AlH3- aluminum trihydride anion
BH4- borohydride anion
C- Carbon atom anion
Si- Silicon atom anion
Ge- Germanium anion
Ge- Germanium anion
Ge+ Germanium cation
Ge+ Germanium cation
Sn+ Tin cation
CH2+ methylene cation
GeH2- germylene anion
GeH3+ germyl cation
CH4- Methane anion
CH4- Methane anion
CH4+ Methane cation
CH4+ Methane cation
SiH5+ Silane, protonated
NH3- Ammonia anion
NH3+ ammonia cation
NH3+ ammonia cation
NH4+ ammonium cation
S- Sulfur atom anion
S+ Sulfur atom cation
CrH+ Chromium hydride cation
HSe- selenium monohydride anion
H2O- water anion
H2O- water anion
H2Se+ Hydrogen selenide cation
H2Se+ Hydrogen selenide cation
H3O+ hydronium cation
H3O+ hydronium cation
H3S+ Sulfonium cation
F- Fluorine atom anion
F+ Fluorine atom cation
F+ Fluorine atom cation
Cl- Chlorine atom anion
Cl+ Chlorine atom cation
Cl+ Chlorine atom cation
Br- Bromine atom anion
Br+ Bromine atom cation
HF- hydrogen fluoride anion
HF+ hydrogen fluoride cation
HCl- hydrogen chloride anion
HCl+ hydrogen chloride cation
HBr- hydrogen bromide anion
HBr+ hydrogen bromide cation
H2Cl+ dihydrogen monochloride cation
H2Cl+ dihydrogen monochloride cation
H2Br+ protonated hydrogen bromide
Mg2- magnesium diatomic anion
Mg2+ magnesium diatomic cation
B2H6+ Diborane cation
C2H2+ acetylene cation
C2H2+ acetylene cation
HCCH- acetylene anion
C2H3+ vinyl cation
C2H3+ vinyl cation
C2H3+ vinyl cation
C2H4+ Ethylene cation
C2H4+ Ethylene cation
C2H5+ Ethyl cation
HCN+ hydrogen cyanide cation
HCP+ Phosphaethyne cation
CHNH2+ Aminocarbene cation
CH2NH2+ methyleneamine cation
CH2NH2+ methyleneamine cation
N2H5+ protonated hydrazine
CH3PH3+ methyl phosphine, protonated
N2H7+ ammonia ammonium dimer
LiS+ Lithium sulfide cation
BeO+ Beryllium monoxide cation
O2- oxygen diatomic anion
O2- oxygen diatomic anion
O2-- dioxygen dianion
HCO- formyl anion
HCO+ Formyl cation
HSO+ Sulfur Monoxide, S-protonated
SOH+ Sulfur Monoxide, protonated
H2CO- formaldehyde anion
H2CO- formaldehyde anion
CH3OH- Methyl alcohol anion
CH3OH+ Methyl alcohol cation
CH3OH+ Methyl alcohol cation
CH3SH+ Methanethiol cation
NH2OH2+ protonated hydroxylamine
NH3OH+ N-protonated hydroxylamine
CH3SH2+ protonated methylsulfide
H5O2+ Dihydroxonium ion
LiF+ lithium fluoride cation
GeCl+ Germanium monochloride cation
ClO+ chlorine monoxide cation
SF+ sulfur monofluoride cation
SCl+ sulfur monochloride cation
BrO+ Bromine monoxide cation
SBr+ Sulfur monobromide cation
Br2- bromine diatomic anion
Br2+ bromine diatomic cation
I2+ Iodine diatomic cation
ClFH+ Chlorine fluoride, F-protonated
FClH+ Chlorine fluoride, Cl-protonated
Cl2H+ Chlorine, protonated
CH2F+ fluoromethyl cation
CH2Cl+ chloromethyl cation
CH3F+ methyl fluoride cation
NH3Cl+ protonated monochloroammonia
CH3ClH+ methyl chloride, protonated
C3+ carbon trimer cation
C3H7+ cyclopropane, protonated
HN3+ Hydrazoic acid cation
HNNNH+ 1,2-Triazadienium
NH2NN+ hydrazoic acid, protonated
CH3CN- acetonitrile anion
CH3CN- acetonitrile anion
CH3CN- acetonitrile anion
HCNCH2+ 2H-Azirine cation
HNCNH2+ diiminomethane, protonated
NCNH3+ Cyanamide, protonated
NH2CNH+ cyanamide, cn protonated
NH3CN+ cyanamide, amine protonated
C2H5NH+ Protonated Aziridine
C2H6N+ aziridine, protonated
(CH3)2NH2+ dimethylammonium cation
CH3CH2NH3+ ethylamine, protonated
CS2- Carbon disulfide anion
CS2+ Carbon disulfide cation
HCO2- formate anion
O3H+ protonated ozone
O3H+ protonated ozone
O3H+ protonated ozone
SO2H+ protonated sulfur dioxide
CH3OO+ methylperoxy cation
H2CONH2+ protonated formamide
NH2CHOH+ Formamide, O-protonated
C2H4OH+ ethylene oxide, protonated
CH3SCH3+ dimethyl sulfide cation
FOO+ Fluorine dioxide cation
PF2+ Phosphorus difluoride cation
SF2- sulfur difluoride anion
SF2- sulfur difluoride anion
F3- trifluoride anion
F3- trifluoride anion
Cl3- trichloride anion
Br3- tribromide anion
CHF2+ difluoromethyl cation
CHFCl+ Chlorofluoromethyl cation
CHCl2+ dichloromethyl cation
C4+ Carbon tetramer cation
C4H2+ diacetlyene cation
C2N2+ Cyanogen cation
C3H3N+ acrylonitrile cation
C3H3N+ acrylonitrile cation
CH3NHN2+ methyl azide, protonated
(CH3)3NH+ protonated trimethyl amine
C3H7NH3+ n-propylamine, protonated
CS3-- Carbonotrithioate
NO3+ nitrogen trioxide cation
SO3-- Sulfate dianion
SO3+ Sulfur trioxide cation
HCO3- bicarbonate anion
NH2COOH2+ Carbamic acid, O-protonated
NH3COOH+ protonated Carbamic acid
CH5N2O+ urea, N-protonated
H2NCOHNH2+ urea, protonated
CH3COCH3- acetone anion
CF2O+ Carbonic difluoride cation
BF3- Borane, trifluoro- anion
BF3+ boron trifluoride cation
BF3+ boron trifluoride cation
BCl3+ Boron Trichloride cation
NF3H+ protonated nitrogen trifluoride
CH2ClCH2OH2+ 2-chloroethanol, protonated
C4H6N+ pyrrole, alpha-protonated
C4H6N+ pyrrole, beta-protonated
C4H6N+ pyrrole, protonated
NC4H12+ tetramethyl ammonium cation
HSO4- bisulfate anion
C6H7+ benzene, protonated
C5H6N+ Pyridinium
C2O4-- oxalate anion
SiF5- silicon pentafluoride anion
CF3COO- trifluoro acetate anion