return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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Energy differences between frozen core and all electrons correlated for CCSD(T) and (MP2, MP3, MP4, CCSD)

So far we have calculation for only a few small molceules.
Species Name
H Hydrogen atom
H Hydrogen atom
H- Hydrogen atom anion
H- Hydrogen atom anion
H+ Hydrogen atom cation
He- Helium atom anion
He+ Helium atom cation
He Helium atom
Li- Lithium atom anion
Li- Lithium atom anion
Li Lithium atom
Li+ Lithium atom cation
Be+ Beryllium atom cation
Be Beryllium atom
Be Beryllium atom
B- Boron atom anion
B Boron atom
B+ Boron atom cation
C- Carbon atom anion
C Carbon atom
C Carbon atom
C+ Carbon atom cation
N Nitrogen atom
N- Nitrogen atom anion
N+ Nitrogen atom cation
O- Oxygen atom anion
O Oxygen atom
O+ Oxygen atom cation
F- Fluorine atom anion
F Fluorine atom
F Fluorine atom
F+ Fluorine atom cation
F+ Fluorine atom cation
Ne+ Neon atom cation
Ne- Neon atom anion
Ne Neon atom
Na- Sodium atom anion
Na+ Sodium atom cation
Na Sodium atom
Mg+ Magnesium atom cation
Mg- Magnesium atom anion
Mg Magnesium atom
Mg Magnesium atom
Al- Aluminum atom anion
Al+ Aluminum atom cation
Al+ Aluminum atom cation
Al Aluminum atom
Al Aluminum atom
Si+ Silicon atom cation
Si Silicon atom
Si Silicon atom
Si- Silicon atom anion
P+ Phosphorus atom cation
P Phosphorus atom
P Phosphorus atom
P Phosphorus atom
P- Phosphorus atom anion
S- Sulfur atom anion
S- Sulfur atom anion
S+ Sulfur atom cation
S+ Sulfur atom cation
S Sulfur atom
S Sulfur atom
Cl- Chlorine atom anion
Cl- Chlorine atom anion
Cl Chlorine atom
Cl Chlorine atom
Cl Chlorine atom
Cl+ Chlorine atom cation
Cl+ Chlorine atom cation
Ar+ Argon atom cation
Ar- Argon atom anion
Ar Argon atom
K+ Potassium atom cation
K- Potassium atom anion
Ca- Calcium atom anion
Ca+ Calcium atom cation
Sc Scandium atom
Sc+ Scandium cation
V+ Vanadium atom cation
V Vanadium atom
Cu- Copper atom anion
Cu+ Copper atom cation
Zn Zinc atom
Ga Gallium atom
Ga+ Gallium atom cation
Ga- Gallium atom anion
Ge+ Germanium cation
Ge- Germanium anion
Ge Germanium atom
As+ Arsenic cation
Se- Selenium atom anion
Se+ Selenium atom cation
Br+ Bromine atom cation
Br- Bromine atom anion
Kr Krypton atom
Kr+ Krypton cation
H2 Hydrogen diatomic
H2+ Hydrogen cation
H2+ Hydrogen cation
H2- hydrogen diatomic anion
H2- hydrogen diatomic anion
He2+ helium dimer cation
He2+ helium dimer cation
HeH+ Helium hydride cation
HeH+ Helium hydride cation
LiH Lithium Hydride
LiH Lithium Hydride
Li2- lithium dimer anion
Li2 Lithium diatomic
LiH- lithium hydride anion
LiH+ lithium hydride cation
LiH+ lithium hydride cation
Li2+ lithium diatomic cation
Be2 Beryllium diatomic
BeH+ beryllium monohydride cation
LiBe Lithium Beryllium
Be2- Beryllium dimer anion
Be2+ Beryllium diatomic cation
BeH beryllium monohydride
BeH- berylium monohydride anion
B2 Boron diatomic
B2 Boron diatomic
BH Boron monohydride
BH+ boron monohydride cation
B2- Boron diatomic anion
B2+ Boron diatomic cation
B2+ Boron diatomic cation
LiB Lithium boride
BeB Beryllium monoboride
LiC Lithium Carbide
C2 Carbon diatomic
C2 Carbon diatomic
CH- methylidyne anion
C2+ carbon diatomic cation
C2+ carbon diatomic cation
BC boron monocarbide
BC- boron monocarbide anion
C2- carbon diatomic anion
CH+ Methylidyne cation
BeC beryllium carbide triplet
BN boron nitride
BeN- Beryllium mononitride anion
NH- Imidogen anion
N2- nitrogen diatomic anion
N2- nitrogen diatomic anion
N2+ diatomic nitrogen cation
N2+ diatomic nitrogen cation
CN- cyanide anion
CN- cyanide anion
CN Cyano radical
CN Cyano radical
BN+ boron nitride cation
BeN Beryllium mononitride
N2 Nitrogen diatomic
N2 Nitrogen diatomic
N2 Nitrogen diatomic
BN- boron nitride anion
NH+ imidogen cation
LiN+ Lithium Nitride cation
BeN+ Beryllium mononitride cation
NO Nitric oxide
NO Nitric oxide
NO Nitric oxide
BO- boron monoxide anion
O2 Oxygen diatomic
O2 Oxygen diatomic
OH+ hydoxyl cation
CO+ carbon monoxide cation
CO+ carbon monoxide cation
CO+ carbon monoxide cation
BO boron monoxide
LiO lithium oxide
BeO- Beryllium monoxide anion
BeO+ Beryllium monoxide cation
OH- hydroxide anion
OH- hydroxide anion
OH Hydroxyl radical
OH Hydroxyl radical
CO- carbon monoxide anion
CO- carbon monoxide anion
NO- nitric oxide anion
NO- nitric oxide anion
LiO+ lithium oxide cation
O2- oxygen diatomic anion
O2- oxygen diatomic anion
O2+ diatomic oxygen cation
O2+ diatomic oxygen cation
NO+ nitric oxide cation
NO+ nitric oxide cation
LiO- lithium oxide anion
BO+ boron monoxide cation
CO Carbon monoxide
CO Carbon monoxide
BeO beryllium oxide
CF+ carbon monofluoride cation
HF+ hydrogen fluoride cation
F2 Fluorine diatomic
F2 Fluorine diatomic
FO+ fluorine monoxide cation
LiF+ lithium fluoride cation
BF Boron monofluoride
NF- nitrogen monofluorine anion
NF+ nitrogen monofluoirde cation
BF+ Boron monofluoride cation
F2- flourine diatomic anion
F2- flourine diatomic anion
F2+ flourine diatomic cation
HF Hydrogen fluoride
HF Hydrogen fluoride
LiF lithium fluoride
CF Fluoromethylidyne
CF Fluoromethylidyne
FO- flourine oxide anion
BeF- Beryllium monofluoride anion
BeF- Beryllium monofluoride anion
LiF- lithium fluoride anion
FO Oxygen monofluoride
BeF+ Beryllium monofluoride cation
BF- Boron monofluoride anion
NF nitrogen fluoride
NF nitrogen fluoride
DF Hydrofluoric acid-d
LiNe+ Lithium Neon cation
NeH+ neon hydrogen cation
Ne2 Neon dimer
Ne2+ Neon dimer cation
NeH neon hydrogen
NaBe Sodium Beryllium
Na2+ sodium dimer cation
Na2+ sodium dimer cation
NaF- sodium fluoride anion
NaO- sodium oxide anion
NaO+ sodium oxide cation
NaLi+ lithium sodium cation
Na2- sodium dimer anion
NaF+ sodium fluoride cation
NaH+ sodium hydride cation
NaH+ sodium hydride cation
NaLi lithium sodium
NaO sodium monoxide
Na2 Sodium diatomic
NaF sodium fluoride
NaH- sodium hydride anion
MgO magnesium oxide
MgF- magnesium fluoride anion
MgH- magnesium monohydride anion
LiMg Lithium magnesium
Mg2 Magnesium diatomic
MgO- magnesium oxide anion
Mg2- magnesium dimer anion
Mg2+ magnesium dimer cation
MgH+ magnesium monohydride cation
MgF+ magnesium fluoride cation
MgF+ magnesium fluoride cation
MgO+ magnesium oxide cation
BeMg Beryllium Magnesium
NaMg Sodium Magnesium
MgN Magnesium Nitride
Al2- aluminum dimer anion
AlN+ aluminum mononitride cation
BAl Boron Aluminum
AlF- Aluminum monofluoride anion
AlC Aluminum carbide
NaAl Sodium aluminum
AlN- aluminum mononitride anion
Al2 Aluminum diatomic
Al2 Aluminum diatomic
AlF+ Aluminum monofluoride cation
AlO- Aluminum monoxide anion
AlO+ aluminum monoxide cation
AlH- aluminum monohydride anion
AlH+ aluminum monohydride cation
Al2+ aluminum dimer cation
AlF Aluminum monofluoride
AlN Aluminum nitride
SiH Silylidyne
SiH Silylidyne
SiO- silicon monoxide anion
SiF- silicon monofluoride anion
SiF- silicon monofluoride anion
SiC+ silicon monocarbide cation
SiH+ silicon monohydride cation
SiH+ silicon monohydride cation
Si2- silcon dimer anion
SiN+ silicon mononitride cation
SiO Silicon monoxide
SiH- silicon monohydride anion
SiH- silicon monohydride anion
Si2+ silcon dimer cation
SiN- silicon mononitride anion
SiO+ silicon monoxide cation
SiF silicon monofluoride
SiC- silicon monocarbide anion
BSi Boron silicide
SiF+ silicon monofluoride cation
SiF+ silicon monofluoride cation
SiC silicon monocarbide
CP- carbon monophosphide anion
CP+ carbon monophosphide cation
PO Phosphorus monoxide
PO Phosphorus monoxide
PO Phosphorus monoxide
P2+ phosphorus dimer cation
PN+ phosphorus nitride cation
PH- phosphorus monohydride anion
PF+ phosphorus monofluoride cation
P2- phosphorus dimer anion
P2 Phosphorus diatomic
P2 Phosphorus diatomic
SiP- Silicon monophosphide anion
SiP Silicon monophosphide
SiP Silicon monophosphide
PO+ phosphorus monoxide cation
PN- phosphorus nitride anion
SiP+ Silicon monophosphide cation
PH+ phosphorus monohydride cation
BP Boron monophosphide
PO- phosphorus monoxide anion
PF- phosphorus monofluoride anion
SF+ sulfur monofluoride cation
S2 Sulfur diatomic
S2 Sulfur diatomic
HS- mercapto anion
HS- mercapto anion
SO Sulfur monoxide
SO Sulfur monoxide
PS phosphorus sulfide
BS- boron monosulfide anion
AlS+ aluminum monosulfide cation
SiS+ silicon monosulfide cation
LiS+ Lithium sulfide cation
NS+ nitrogen sulfide cation
CS- carbon monosulfide anion
SF- sulfur monofluoride anion
S2- sulfur dimer anion
S2+ sulfur dimer cation
HS+ sulfur monohydride cation
HS+ sulfur monohydride cation
SO- sulfur monoxide anion
BeS- Beryllium monosulfide anion
BeS+ Beryllium monosulfide cation
PS+ phosphorus monosulfide cation
SiS- silicon monosulfide anion
SiS silicon monosulfide
MgS- magnesium sulfide anion
MgS+ magnesium sulfide cation
NaS Sodium sulfide
SF Monosulfur monofluoride
SF Monosulfur monofluoride
SO+ sulfur monoxide cation
AlS- aluminum monosulfide anion
PS- phosphorus monosulfide anion
LiS Lithium monosulfide
CS+ carbon monosulfide cation
HS Mercapto radical
HS Mercapto radical
BS+ boron monosulfide cation
NS- nitrogen sulfide anion
NS- nitrogen sulfide anion
NS Mononitrogen monosulfide
NS Mononitrogen monosulfide
NCl+ nitrogen monochloride cation
SiCl- silicon monochloride anion
MgCl- magnesium monochloride anion
ClO Monochlorine monoxide
ClO Monochlorine monoxide
NaCl- sodium chloride anion
NaCl Sodium Chloride
CCl+ carbon monochloride cation
HCl Hydrogen chloride
HCl Hydrogen chloride
NaCl+ sodium chloride cation
LiCl- lithium chloride anion
Cl2 Chlorine diatomic
Cl2 Chlorine diatomic
AlCl- aluminum monochloride anion
NCl- nitrogen monochloride anion
ClF+ clorine monofluoride cation
BeCl beryllium monochloride
SiCl+ silicon monochloride cation
ClO+ chlorine monoxide cation
SCl sulfur monochloride
SCl sulfur monochloride
PCl- phosphorus monochloride anion
AlCl+ aluminum monochloride cation
BeCl+ beryllium monochloride cation
SCl- sulfur monochloride anion
BCl- boron monochloride anion
LiCl+ lithium chloride cation
ClF- clorine monofluoride anion
ClF Chlorine monofluoride
ClF Chlorine monofluoride
Cl2- chlorine diatomic anion
Cl2- chlorine diatomic anion
Cl2+ chlorine diatomic cation
CCl- carbon monochloride anion
LiCl lithium chloride
HCl+ hydrogen chloride cation
HCl+ hydrogen chloride cation
AlCl Aluminum monochloride
NCl nitrogen monochloride
NCl nitrogen monochloride
BeCl- beryllium monochloride anion
BCl+ boron monochloride cation
PCl+ phosphorus monochloride cation
MgCl+ magnesium monochloride cation
ClO- chlorine monoxide anion
SCl+ sulfur monochloride cation
ArH+ Argon hydride cation
Ar2 Argon dimer
Ar2+ Argon dimer cation
NaK Sodium Potassium
KCl Potassium Chloride
LiK Lithium Potassium
KH Potassium hydride
KH Potassium hydride
KF Potassium Fluoride
KO Potassium monoxide
KH+ Potassium hydrogen cation
KO+ Potassium monoxide cation
NaK+ Sodium Potassium dimer cation
K2 Potassium dimer
Ca2 Calcium dimer
CaH+ Calcium monohydride cation
CaC Calcium monocarbide
CaS Calcium sulfide
CaH Calcium monohydride
ScO Scandium monoxide
ScF Scandium monofluoride
ScH Scandium monohydride
ScH+ Scandium monohydride cation
TiO Titanium monoxide
TiH Titanium monohydride
TiCl Titanium Monochloride
VO Vanadium monoxide
CrH Chromium hydride
CrH+ Chromium hydride cation
ZnF Zinc monofluoride
ZnH+ Zinc, protonated
GaF+ Gallium monofluoride cation
GaH+ Gallium monohydride cation
GaH Gallium monohydride
GaP Gallium monophosphide
GaO Gallium monoxide
GaF Gallium monofluoride
GaCl Gallium monochloride
BGa Boron Gallium
Ga2 Gallium diatomic
GaCl+ Gallium monochloride cation
GaN Gallium mononitride
AlGa Aluminum Gallium
GeO+ Germanium monoxide cation
GeH germylidene
GeF+ Germanium monofluoride cation
GeO Germanium monoxide
GeCl Germanium monochloride
Ge2 Germanium dimer
GeF Germanium monofluoride
GeH+ Germaniun monohyrdide cation
GeC Germanium monocarbide
GeS Germanium monosulfide
AsP Arsenic monophosphide
AsH Arsenic monohydride
AsS Arsenic monosulfide
AsF Arsenic monofluoride
AsF Arsenic monofluoride
As2 Arsenic diatomic
AsCl Arsenic monochloride
AsH+ Arsenic monohydride cation
GaAs Gallium arsenide
AsO Arsenic monoxide
AsN Arsenic mononitride
CSe+ Carbon monoselenide cation
SeO+ selenium monoxide cation
SeS- selenium monosulfide anion
NSe Nitrogen monoselenide
CSe- Carbon monoselenide anion
HSe- selenium monohydride anion
HSe+ selenium monohydride cation
HSe+ selenium monohydride cation
SeCl Selenium monochloride
SeS+ selenium monosulfide cation
SeO- selenium monoxide anion
PSe Phosphorus monoselenide
SeF Selenium monofluoride
AsSe Arsenic monoselenide
Se2- selenium dimer anion
Se2+ selenium dimer cation
CaBr Calcium monobromide
BrCl+ bromine chloride cation
Br2- bromine diatomic anion
BrCl- bromine chloride anion
HBr+ hydrogen bromide cation
NaBr- sodium bromide anion
LiBr- lithium bromide cation
BBr Boron monobromide
BrF- bromine fluoride anion
NBr nitrogen monobromide
BrO Bromine monoxide
HBr hydrogen bromide
LiBr+ lithium bromide anion
NaBr+ sodium bromide cation
Br2+ bromine diatomic cation
CBr Carbon monobromide
KBr Potassium Bromide
BrO- Bromine monoxide anion
SiBr Silicon monobromide
BrF+ bromine fluoride cation
KrH+ Protonated Krypton
H3+ hydrogen trimer cation
Li3+ Lithium trimer cation
Li3 Lithium trimer
BeH2 beryllium dihydride
BeH2 beryllium dihydride
BeH2+ Beryllium dihydride cation
BeH2+ Beryllium dihydride cation
BeH2+ Beryllium dihydride cation
BH2- boron dihydride anion
BH2+ Boron dihydride cation
C2H- Ethynyl anion
C2H- Ethynyl anion
C3 carbon trimer
C3 carbon trimer
CH2 Methylene
CH2 Methylene
CH2 Methylene
C2H+ Ethynyl cation
CH2- methylene anion
CH2+ methylene cation
CH2+ methylene cation
C3+ carbon trimer cation
C2H Ethynyl radical
NNH+ Dinitrogen monohydride cation
N3- azide anion
N3 azide radical
NCN NCN
CN2 3H-Diazirin-3-ylidene
HCN Hydrogen cyanide
HCN Hydrogen cyanide
LiCN lithium cyanide
LiCN lithium cyanide
LiCN lithium cyanide
N3+ azide cation
N3+ azide cation
HCN- Hydrogen cyanide anion
HCN+ hydrogen cyanide cation
HCN+ hydrogen cyanide cation
NH2- amino anion
NH2+ Amino cation
BO2- Boron dioxide anion
HBO Boron hydride oxide
O3 Ozone
O3 Ozone
NO2- Nitrogen dioxide anion
NO2 Nitrogen dioxide
Li2O dilithium oxide
CCO Dicarbon monoxide
HO2 Hydroperoxy radical
NOH NOH
N2O+ Nitrous oxide cation
BO2+ Boron dioxide cation
HNO- Nitrosyl hydride anion
HDO Water-d1
HO2- Hydroperoxy anion
H2O Water
CO2- Carbon dioxide anion
CO2 Carbon dioxide
CO2 Carbon dioxide
HCO- formyl anion
HCO- formyl anion
HCO+ Formyl cation
H2O- water anion
N2O Nitrous oxide
N2O Nitrous oxide
O3+ Ozone cation
HNO+ Nitrosyl hydride cation
NOH+ nitric oxide O-protonated
COH+ Carbon Monoxide, protonated
CO2+ Carbon dioxide cation
CO2+ Carbon dioxide cation
H2O+ water cation
HO2+ Hydroperoxy cation
Li2O+ dilithium oxide cation
Li2O+ dilithium oxide cation
NO2+ Nitrogen dioxide cation
N2O- Nitrous oxide anion
HNO Nitrosyl hydride
BeOH beryllium hydroxide
F3- trifluoride anion
H2F+ dihydrogen fluoride cation
FCO Carbonyl fluoride
CF2+ Difluoromethylene cation
CF2- Difluoromethylene anion
BF2 Boron difluoride radical
FNO Nitrosyl fluoride
CNF iso cyanogen fluoride
NF2+ Difluoroamino cation
FCO+ Carbonyl fluoride cation
F2H+ Fluorine, protonated
BeF2 Beryllium fluoride
FHF- FHF-
Na2O disodium monoxide
Na2O disodium monoxide
NaCN Sodium Cyanide
NaCN Sodium Cyanide
NaCN Sodium Cyanide
MgF2 Magnesium fluoride
MgH2 magnesium dihydride
MgH2 magnesium dihydride
AlH2+ aluminum dihydride cation
AlH2- aluminum dihydride anion
SiH2+ silicon dihydride cation
SiF2+ Silicon difluoride cation
SiH2- silicon dihydride anion
SiF2 Silicon difluoride
SiH2 silicon dihydride
PH2+ Phosphino cation
HPO+ HPO cation
PO2+ Phosphorus dioxide cation
PH2- Phosphino anion
PPO PPO
NNS Nitrogen sulfide
SF2- sulfur difluoride anion
SF2- sulfur difluoride anion
HS2 Thiosulfeno radical
HCS- Thioformyl anion
H2S Hydrogen sulfide
H2S Hydrogen sulfide
FNS Thionitrosyl fluoride
H2S+ Hydrogen sulfide cation
H2S+ Hydrogen sulfide cation
Li2S dilithium sulfide
Li2S dilithium sulfide
SO2- Sulfur dioxide anion
SO2 Sulfur dioxide
HCS+ Thioformyl cation
SiS2 Silicon disulfide
FSN Thiazyl fluoride
S3 Sulfur trimer
HNS HNS
H2S- Hydrogen sulfide anion
CS2 Carbon disulfide
SF2+ sulfur difluoride cation
HNS- HNS-
S3- Sulfur trimer anion
CS2- Carbon disulfide anion
CS2+ Carbon disulfide cation
OCS+ Carbonyl sulfide cation
HCS Thioformyl radical
CCl2+ dichloromethylene cation
ClCO carbonyl monochloride
Cl2H+ Chlorine, protonated
FClO chlorosyl fluoride
H2Cl+ dihydrogen monochloride cation
H2Cl+ dihydrogen monochloride cation
CCl2- dichloromethylene anion
CFCl chlorofluoromethylene
BeCl2 Beryllium chloride
ClOO+ chloroperoxy cation
OPCl Phosphorus oxychloride
OClO- Chlorine dioxide anion
SCl2 Sulfur dichloride
Cl3- trichloride anion
HCCl Chloromethylene
ClCN chlorocyanogen
ClOF Chlorine hypofluorite
ClSO Sulfur chloride oxide
H2Ar H2 Ar dimer
KOH Potassium hydroxide
KCN Potassium cyanide
KCN Potassium cyanide
CaCl2 Calcium Chloride
CaH2 Calcium Hydride
TiO2 Titanium dioxide
CuF2 Copper difluoride
ZnCl2 Zinc dichloride
ZnCl2 Zinc dichloride
ZnCN Zinc monocyanide
ZnNC Zinc isocyanide
GeF2 Germanium difluoride
GeS2 Germanium disulfide
GeCl2 Germanium dichloride
GeH2- germylene anion
GeH2 germylene
GeO2 Germanium dioxide
AsO2 Aresenic dioxide
AsH2 Arsenic dihydride
AsH2+ Arsenic dihydride cation
H2Se Hydrogen selenide
H2Se+ Hydrogen selenide cation
CSe2 Carbon diselenide
SeO2+ Selenium dioxide cation
OBrO OBrO
HOBr+ Hypobromous acid cation
BrNO Nitrosyl bromide
BrOCl BrOCl
CHBr bromomethylene
BrOBr Bromine oxide
HOBr Hypobromous acid
CBr2 dibromomethylene
H2Br+ protonated hydrogen bromide
KrF2 Krypton difluoride
BH3 boron trihydride
BH3 boron trihydride
BH3- boron trihydride anion
BH3+ boron trihydride cation
BH3+ boron trihydride cation
BH3+ boron trihydride cation
BH3+ boron trihydride cation
CH3 Methyl radical
C2H2+ acetylene cation
CCH2 vinylidene
CH3- methyl anion
CH3- methyl anion
C4+ Carbon tetramer cation
CH3+ methyl cation
H2CC- vinylidene anion
HCCH- acetylene anion
HCCH- acetylene anion
C2H2 Acetylene
C2N2+ Cyanogen cation
H2CN H2CN
CNH2+ CNH2+
HN3 hydrogen azide
C2N2 Cyanogen
NH3+ ammonia cation
NH3+ ammonia cation
H2CN+ hydrocyanonium cation
CNH2 CNH2
HBNH Boranimine
N2H2 (E)-diazine
N2H2 (E)-diazine
Li3N trilithium nitride
Li3N trilithium nitride
HCNH+ HCNH+
HCCN cyanomethylene
HCCN cyanomethylene
NH3- Ammonia anion
NH3 Ammonia
NH3 Ammonia
N2H2 (Z)-Diazene
N2H2+ trans-diazine cation
HCNH HCNH
HCNH HCNH
NNOH+ Nitrous Oxide, O-protonated
HOCH hydroxycarbene
HOCH hydroxycarbene
H2NO nitroxide
H2NO nitroxide
O3H+ protonated ozone
C3O Tricarbon monoxide
H2O2+ Hydrogen peroxide cation
H2O2+ Hydrogen peroxide cation
HCNO fulminic acid
HCNO fulminic acid
H2CO- formaldehyde anion
H2CO- formaldehyde anion
H2CO Formaldehyde
H3O+ hydronium cation
H3O+ hydronium cation
HCOO formate neutral radical
HOCO Hydrocarboxyl radical
HOCO Hydrocarboxyl radical
HOCO Hydrocarboxyl radical
HOCO Hydrocarboxyl radical
H2CO+ formaldehyde cation
H2CO+ formaldehyde cation
HNO2+ nitrous acid cation
H2O2 Hydrogen peroxide
H2O2 Hydrogen peroxide
ONNO NO dimer
NO3- nitrate anion
NO3+ nitrogen trioxide cation
CO3-- carbonate
HCO2- formate anion
HOCO+ Hydrocarboxyl cation
HNNO+ Nitrous oxide, N-protonated
BF3- Borane, trifluoro- anion
NH2F monofluoroamine
CF3- Trifluoromethyl anion
HFCO+ formyl fluoride cation
BF3 Borane, trifluoro-
FOOF Perfluoroperoxide
CHF2 difluoromethyl radical
HCCF+ fluoroacetylene cation
FNO2 Nitryl fluoride
FONO Nitrosyl hypofluorite
CF3+ Trifluoromethyl cation
CF3+ Trifluoromethyl cation
BF3+ boron trifluoride cation
BF3+ boron trifluoride cation
NF3- Nitrogen trifluoride anion
NF3- Nitrogen trifluoride anion
CH2F fluoromethyl radical
CH2F fluoromethyl radical
AlF3 Aluminum trifluoride
AlH3- aluminum trihydride anion
AlH3 aluminum trihydride
AlH3 aluminum trihydride
AlH3+ aluminum trihydride cation
AlH3+ aluminum trihydride cation
SiH3+ Silyl cation
SiH3+ Silyl cation
SiF3 Silicon trifluoride radical
SiH3- Silyl anion
SiF3+ Silicon trifluoride cation
SiH3 Silyl radical
PH3 Phosphine
PH3 Phosphine
PH3+ Phosphine cation
P4 Phosphorus tetramer
SO2H+ protonated sulfur dioxide
H2S2+ hydrogen disulfide cation
H2CS+ thioformaldehyde cation
H2CS Thioformaldehyde
H2CS Thioformaldehyde
SF3 Sulfur trifluoride
F2SO Thionyl Fluoride
SO3- Sulfur trioxide anion
SO3- Sulfur trioxide anion
HSCN thiocyanic acid
H2S2 Disulfane
H2S2 Disulfane
S2N2 Disulfur dinitride
H3S+ Sulfonium cation
HNCS Isothiocyanic acid
HNCS Isothiocyanic acid
H2CS- thioformaldehyde anion
H2CS- thioformaldehyde anion
ClF3 Chlorine trifluoride
ClF3 Chlorine trifluoride
BCl3 Borane, trichloro-
NH2Cl chloramine
Cl2CS Thiophosgene
C2Cl2+ dichloroacetylene cation
HOClO Chlorous acid
ClO2F Chloryl fluoride
ClONO chlorine nitrite
HCCCl Chloroacetylene
COFCl Carbonic chloride fluoride
COHCl Formyl chloride
CCl3+ Trichloromethyl cation
CCl3- Trichloromethyl anion
CHCl2 dichloromethyl radical
CHCl2 dichloromethyl radical
ClOOCl Dichlorine dioxide
NCl3 nitrogen trichloride
NCl3 nitrogen trichloride
SiCl3+ trichlorosilyl cation
ScF3 Scandium trifluoride
ScH3 Scandium trihydride
ScH3 Scandium trihydride
GaH3 Gallium trihydride
GaCl3 Gallium trichloride
GaF3 Gallium trifluoride
GeH3 Germyl radical
GeH3+ germyl cation
As4 Arsenic tetramer
AsCl3 Arsenous trichloride
AsH3 Arsine
AsH3 Arsine
AsF3 Arsenic trifluoride
AsH3+ Arsine cation
SeO3 selenium trioxide
H3Se+ Hydrogen Selenide, protonated
NBr3 Nitrogen Tribromide
HCCBr bromoacetylene
CH2Cl chloromethyl radical
CH2Cl chloromethyl radical
PBr3 Phosphorus tribromide
COHBr COHBr
COBr2 Carbonic dibromide
CH2Br bromomethyl radical
BBr3 Boron tribromide
BrONO Bromine nitrite
BH4- borohydride anion
BH4- borohydride anion
BH4 borohydride
C2H3 vinyl
CH2D2 methane-d2
CHD3 methane-d3
CH2BH methyleneborane
CH4+ Methane cation
CH4+ Methane cation
CH4+ Methane cation
C2H3- vinyl anion
CD4 methane-d4
CH3D methane-d
CH4 Methane
CH4 Methane
CH4- Methane anion
CH4- Methane anion
C2H3+ vinyl cation
C2H3+ vinyl cation
HCCCN+ Cyanoacetylene cation
NH2CN cyanamide
NH4+ ammonium cation
NH4+ ammonium cation
CH2NN diazomethane
C3O2+ Carbon suboxide cation
CH2CO+ Ketene cation
HCO3- bicarbonate anion
NH2OH hydroxylamine
NH2NO Nitrosamide
H3O2+ hydrogen peroxide, protonated
CH3O+ Methoxy cation
CH2OH Hydroxymethyl radical
HCOOH Formic acid
H2COO+ dioxymethyl cation
H2O3 Hydrogen trioxide
CH2OH+ hydroxymethyl cation
CH2OH+ hydroxymethyl cation
NH3O Ammonia Oxide
H2COO dioxymethyl
BeCO3 Beryllium Carbonate
CH3O- methoxy anion
ONONO Nitrosyl nitrite
CD3F methylfluoride-d3
CH3F Methyl fluoride
BF4- tetrafluoroboron anion
NF3H+ protonated nitrogen trifluoride
MgCO3 Magnesium Carbonate
Mg(OH)2 Magnesium dihydroxide
Mg(OH)2 Magnesium dihydroxide
AlH4- Aluminum tetrahydride anion
SiH4 Silane
SiH4 Silane
PO4--- phosphate
H2POH Phosphinous acid
H2POH Phosphinous acid
H3PO Phosphine oxide
CH2PH H2CPH
PH4+ phosphonium cation
PH4+ phosphonium cation
NH2SH Thiohydroxylamine
NH2SH Thiohydroxylamine
HSO3 HOSO2
SO2F2 Sulfuryl fluoride
H2CSH+ Thioformaldehyde, protonated
SO4-- sulfate
HSSSH trisulfane
HSSSH trisulfane
NH3S sulfidoazane
CDCl3 trichloromethane-d
ClONO2 Chlorine nitrate
SiH2Cl2 dichlorosilane
HClO3 Chloric Acid
HClO3 Chloric Acid
CD3Cl methyl chloride d3
ClOF3 Chlorine trifluoride oxide
TiF4 Titanium tetrafluoride
GeCl4 Germanium Tetrachloride
GeF4 Germanium tetrafluoride
GeH4 Germane
AsF3H+ Arsenic trifluoride, protonated
CBr3Cl tribromochloromethane
CBr2Cl2 dibromodichloromethane
CHFClBr fluorochlorobromomethane
CBrClF2 Methane, bromochlorodifluoro-
CBrClF2 Methane, bromochlorodifluoro-
CHClBr2 Methane, dibromochloro-
SiH3Br bromosilane
BrONO2 Bromine nitrate
CH2BrF Methane, bromofluoro-
CHBrCl2 Methane, bromodichloro-
CH2BrCl Methane, bromochloro-
CBr2F2 Methane, dibromodifluoro-
CBrCl3 Methane, bromotrichloro-
CFBr3 fluorotribromomethane
SiBr4 Silicon tetrabromide
CHBrF2 Methane, bromodifluoro-
B2H4 Diborane(4) D2d
HBHHBH Diborane(4) C2V
LiBH4 Lithium borohydride
C3H3+ cyclopropenyl cation
C2H4+ Ethylene cation
C2H4+ Ethylene cation
C2H4+ Ethylene cation
C2H4- Ethylene anion
C2H4- Ethylene anion
C2H4 Ethylene
C4H2 Diacetylene
C3H3- Propargyl anion
C4H2+ diacetlyene cation
C3H3+ Propargyl cation
CH3CH methylmethylene
C3H3 cyclopropenyl radical
NCNH3+ Cyanamide, protonated
HNCNH2+ diiminomethane, protonated
CH2NH2+ methyleneamine cation
CH2NH2+ methyleneamine cation
H2CCNH Ethenimine
N2H4+ hydrazine cation
CH3CN+ Acetonitrile cation
CH3CN+ Acetonitrile cation
N2H4 Hydrazine
CHNHCH 1H-Azirine
HCCNH2 Ethynamine
CHNCH2 2H-Azirine
H2CNCH methyleneaminomethylene
CH3BO Borane, methyloxo-
CH3OH+ Methyl alcohol cation
CH2NOH formaldoxime
HOONO2 peroxy nitric acid
CH3OH- Methyl alcohol anion
CH3OH- Methyl alcohol anion
CH3NO nitrosomethane
NH2NO2 nitramide
CH2OOH CH2OOH
H2OH2O water dimer
H2OH2O water dimer
CH2BOH hydroxy(methylene)borane
BH3CO Borane carbonyl
HOCHNH hydroxymethylimine
HOCHNH hydroxymethylimine
CH3OH Methyl alcohol
CHONH2 formamide
CHONH2 formamide
H2CO3 Carbonic acid
CH3CO+ acetyl cation
CH3OO- methylperoxy anion
CH2CHO Vinyloxy radical
H2NO3+ Nitric Acid, Protonated
CNOH3 1,2-oxaziridine
C2O4-- oxalate anion
CF3OH trifluoromethanol
CF3OF Trifluoromethylhypofluorite
Na2CO3 Sodium Carbonate
NaOCH3 Sodium methoxide
SF5+ pentafluoro sulfur cation
CH3SH Methanethiol
HSO4- bisulfate anion
MgSO4 Magnesium Sulfate
SF5 Sulfur pentafluoride
CH3SH+ Methanethiol cation
H2SO3 Sulfurous acid
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene
HClO4 perchloric acid
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene
ClCOClCO Oxalyl chloride
CHFCHClz (Z)-1-Chloro-2-fluoroethene
CHFCHCl (E)-1-chloro-2-fluoroethene
C2H2ClF 1-chloro-1-fluoroethylene
B2Cl4 Diboron tetrachloride
CH3OCl methyl hypochlorite
CF2CCl2 difluorodichloroethylene
SOF4 Sulfur tetrafluoride oxide
CH3SeH Methane selenol
CHBrCHBr Ethene, 1,2-dibromo-, (E)-
CH2CCH2 allene
CH3BH2 methylborane
C2H5- Ethyl anion
CH3N3 methyl azide
CH3CHN methylmethaniminyl radical
CH2CHNH vinylazine
CH2CHNH vinylazine
N2H5+ protonated hydrazine
C3H3N+ acrylonitrile cation
CH3NH2+ methyl amine cation
CH2N4 1H-Tetrazole
CH3NH2 methyl amine
CH3COO- acetate anion
CHOCOOH oxo acetic acid
H5O2+ Dihydroxonium ion
NH2COOH Carbamic acid
NH2COOH Carbamic acid
CH3OH2+ Methanol, protonated
H2CONH2+ protonated formamide
C3H2O2 Propiolic acid
CH2(OH)2 methanediol
H3CO3+ carbonic acid, protonated
CF3COF trifluoroacetyl fluoride
CF3CHO trifluoroacetaldehyde
F2CCCF2 tetrafluoroallene
PF6- Hexafluorophosphate ion
PF6 Hexafluorophosphate neutral
CF3PH2 phosphine, (trifluoromethyl)-
PF3CH2 phosphorane, trifluoromethylene-
CH2CHSH Ethenethiol
H2SO4 Sulfuric acid
CH3SH2+ protonated methylsulfide
CCl3CHO trichloroacetaldehyde
CHCl2CHO dichloroacetaldehyde
CH2CH2Cl 2-chloroethyl radical
CHClCH3 1-chloroethyl radical
CH2ClCHO chloroacetaldehyde
CH2ClCHO chloroacetaldehyde
SF5Cl sulfur chloropentafluoride
H2SeO4 Selenic acid
SeF6 Selenium hexafluoride
C2H6 Ethane
C2H6 Ethane
C2H6 Ethane
C2H6+ ethane cation
C3H5 Allyl radical
C3H5 Allyl radical
C6H2 hexatriyne
CH3CHCH 1-propenyl radical
C4H4 cyclobutadiene
C3H5+ Allyl cation
CH3NH3 methyl ammonium radical
CH3NHN2+ methyl azide, protonated
NH2CH2CN Aminoacetonitrile
C3H3N2 imidazolyl radical
NH3NH3 Ammonia Dimer
NH3NH3 Ammonia Dimer
CH3CHNH ethanimine
C4H2N2 Fumaronitrile
NH2CCNH2 Diaminoacetylene
CH3NH3+ protonated methylamine
C3H3N2- imidizolyl anion
CH3OCH2 methoxymethyl radical
CH3CHOH 1-hydroxy-ethyl radical
NH2CH2OH aminomethanol
C3H3NO Oxazole
NH3COOH+ protonated Carbamic acid
CH3CH2O Ethoxy radical
CH2CH2OH 2-hydroxy ethyl radical
NH2COOH2+ Carbamic acid, O-protonated
CH3CHOH+ acetaldehyde, protonated
C2H2O4 Oxalic Acid
NH2CONH2 Urea
NH2CONH2 Urea
C2H4OH+ ethylene oxide, protonated
CHF2CHF2 1,1,2,2-tetrafluoroethane
CF3CHF2 pentafluoroethane
C2H4F2 1,2-difluoroethane
C2H4F2 1,2-difluoroethane
NH3BF3 Amminetrifluoroboron
CF3COOH trifluoroacetic acid
C4F4 tetrafluorcyclobutadiene
C4F4 tetrafluorcyclobutadiene
Al2H6 dialane
SiH3CCl3 (trichloromethyl)silane
H3PO4 Phosphoric Acid
CH3PH3+ methyl phosphine, protonated
S4N4 Tetrasulfur tetranitride
CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane
CF3CF2Cl pentafluorochloroethane
CF3CH2Cl 2,2,2-Trifluoroethyl chloride
CH2ClCH2Cl Ethane, 1,2-dichloro-
CH3CF2Cl 1-Chloro-1,1-Difluoroethane
SiCl3CH3 methyltrichlorosilane
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi-
CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro-
CH2FCH2Cl Ethane, 1-chloro-2-fluoro-
CH2FCH2Cl Ethane, 1-chloro-2-fluoro-
Ga2H6 digallane
GeH3CH3 methyl germane
CH2BrCH2Br Ethane, 1,2-dibromo-
CH3CBr3 1,1,1-tribromoethane
CH2CHCH3 Propene
C3H6 Cyclopropane
C2H7+ Ethane, protonated
C(CN)4 tetracyanomethane
NH2CH2NH2 diaminomethane
CH5N3 Guanidine
C4H4N pyrrolide radical
C3H4N2 4H-Imidazole
C2H5NH+ Protonated Aziridine
C2H6N+ aziridine, protonated
C3H4N2 2H-Imidazole
C4H4N- pyrrolide anion
C3H4N2 1H-Imidazole
HCONHCH3 N-methylformamide
HCONHCH3 N-methylformamide
CH3COCH2 Acetonyl radical
C2H4O3 1,2,3-trioxolane
HOCHCCHOH allenediol
C3H4O2 Methyl glyoxal
HOCH2COOH Hydroxyacetic acid
CH3CHNOH Acetaldoxime
C2H5OO ethylperoxy radical
CH5N2O+ urea, N-protonated
H2NCOHNH2+ urea, protonated
CH3CH2SH ethanethiol
C4H3ClO Furan,3-chloro
C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro-
C4H3ClO Furan, 2-chloro
CH2ClCH2OH 2-Chloroethanol
CH3SeCH3 dimethylselenide
CH2CHCHCH2 1,3-Butadiene
CHCCH2CH3 1-Butyne
C5H5- cylopentadienyl anion
C4H6 Bicyclo[1.1.0]butane
C3H7+ Isopropyl cation
C3H7+ cyclopropane, protonated
C5H5 cyclopentadienyl radical
CH3NNCH3 (Z)-1,2-Dimethyldiazene
CH6N3+ guanidinium
CH6N3+ guanidinium
CH3NNCH3 (E)-1,2-Dimethyldiazene
C6N4 Tetracyanoethylene
CH3COCH3- acetone anion
CH3OCH2CN Methoxyacetonitrile
CH3OCH2CN Methoxyacetonitrile
C3H5OH Cyclopropanol
C3H6O Oxetane
C3H6O Oxetane
C2H4CO3 Ethylene carbonate
C2H4CO3 Ethylene carbonate
C3H6O 2-Propen-1-ol
C3H6O Acetone enol
C4F6 perfluorobutadiene
CH3PHCH3 dimethylphosphine
CH3SO2NH2 methanesulfonamide
SF5CF3 Sulfur, pentafluoro(trifluoromethyl)-
CH3CSCH3 Thioacetone
C2H4N2S2 Ethanedithioamide
CH2ClCH2OH2+ 2-chloroethanol, protonated
CH3CHCHCH2 methylallyl radical
C3H8 Propane
C6H5- phenyl anion
C4H6N+ pyrrole, protonated
CH3CH2NH3+ ethylamine, protonated
C4H6N+ pyrrole, alpha-protonated
C4H6N+ pyrrole, beta-protonated
(CH3)2NH2+ dimethylammonium cation
CH3CH2COOH Propanoic Acid
C2H5NO3 Nitric acid, ethyl ester
CH2CHOCHCH2 Vinyl ether
HOCH2CH2NH2 monoethanolamine
CH3CHClCH3 Propane, 2-chloro-
CH3CHBrCH3 i-propyl bromide
CH3CH2CH2Br n-propyl bromide
C4H8 cyclobutane
C6H6 Benzvalene
C6H6 Hexa-1,5-diene-3-yne
C4H8 methylcyclopropane
C5H7 cyclopentenyl radical
C6H6 Trimethylenecycopropane
C6H6 Benzene
CH3CH(CH3)CN Propanenitrile, 2-methyl-
C5H6N+ Pyridinium
CH3CH2CH2CN Butanenitrile
C3H3N3O3 cyanuric acid
C4H6O2 Crotonic Acid
CH3OC2H5 Ethane, methoxy-
C5H6O 2-methylfuran
C5H6O 3-Methylfuran
C6H3F3 Benzene trifluoride 123
C3H6S3 1,3,5-Trithiane
CH2ClCHCHCH3 2-Butene, 1-chloro-
CH2ClCHCHCH3 2-Butene, 1-chloro-
C5H8 1-pentyne
C5H8 Ethenylcyclopropane
C5H8 1,3-Pentadiene, (Z)-
C6H7+ benzene, protonated
NH2CH2CH2CH3 1-Propanamine
C3H7ONO Propyl nitrite
C6H6O 2,5-Cyclohexadienone
C4H7NO Ethoxyacetonitrile
P(CH3)3 trimethylphosphine
As(CH3)3 trimethyl arsine
B4H10 Tetraborane(10)
C8H6 Calicene
C8H6 benzocyclobutadiene
C6H8 (E)-hexa-2,3,4-triene
C6H8 (E)-hexa-2,3,4-triene
(CH3)3NH+ protonated trimethyl amine
C3H7NH3+ n-propylamine, protonated
C4H8O2 Butanoic acid
C4H8O2 Ethyl acetate
HO2CCHNH2CH2OH Serine
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl-
C5H8O Methyl cyclopropyl ketone
C5H8O Cyclopentanone
C5H8O2 Acetylacetone
C4H10O 1-Butanol
C6H10 1,5-Hexadiene
NH(C2H5)2 diethylamine
C5H10O 2-methylbutyraldehyde
C9H8 spiro[4.4]nona-1,3,6,8-tetraene
CH3COC6H5 acetophenone
C6H12 2,3-dimethylbut-1-ene
C6H12 (Z)-hex-2-ene
C6H12 hex-1-ene
C6H12 (Z)-hex-3-ene
C6H12 (E)-hex-3-ene
C12H8 biphenylene
C7H14 cycloheptane
C8H16 cyclooctane
C16H10 Pyrene
(CH3)3CC(CH3)3 tetramethylbutane
C9H20 Nonane
C10H22 Decane