National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.G.10.a.

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