return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Excited State > Singlet triplet gap

Singlet-Triplet Gaps

The CCCBDB has singlet-triplet gap data for the following species

Doublet - Quartet gaps are also included.
Formula Name Multiplicities State 1 State 2
B- Boron atom anion 1 - 3 2 1
B Boron atom 2 - 4 1 2
C- Carbon atom anion 2 - 4 2 1
C Carbon atom 1 - 3 2 1
N Nitrogen atom 2 - 4 2 1
F+ Fluorine atom cation 1 - 3 2 1
Al- Aluminum atom anion 1 - 3 1 2
Si Silicon atom 1 - 3 2 1
Cl- Chlorine atom anion 1 - 3 1 2
Cl+ Chlorine atom cation 1 - 3 2 1
Sc Scandium atom 2 - 4 1 2
Li2 Lithium diatomic 1 - 3 1 2
Be2 Beryllium diatomic 1 - 3 1 2
BH- boron monohydride anion 2 - 4 1 2
BH Boron monohydride 1 - 3 1 2
B2 Boron diatomic 3 - 5 1 3
B2 Boron diatomic 1 - 3 2 1
B2 Boron diatomic 1 - 5 2 3
CH Methylidyne 2 - 4 1 3
CH Methylidyne 2 - 4 2 3
CH Methylidyne 2 - 4 4 3
BeC beryllium carbide triplet 3 - 5 1 2
BeC beryllium carbide triplet 1 - 3 3 1
BeC beryllium carbide triplet 1 - 5 3 2
BC- boron monocarbide anion 1 - 3 2 1
BC boron monocarbide 2 - 4 2 1
BC+ boron monocarbide cation 1 - 3 2 1
C2 Carbon diatomic 1 - 3 1 2
C2 Carbon diatomic 1 - 3 1 3
C2 Carbon diatomic 1 - 3 4 2
C2 Carbon diatomic 1 - 3 4 3
C2+ carbon diatomic cation 2 - 4 2 1
NH Imidogen 1 - 3 2 1
NH Imidogen 1 - 3 3 1
LiN Lithium Nitride 1 - 3 2 1
LiN+ Lithium Nitride cation 2 - 4 2 1
BeN Beryllium mononitride 2 - 4 2 1
BeN+ Beryllium mononitride cation 1 - 3 2 1
BN boron nitride 1 - 3 2 1
OH+ hydoxyl cation 1 - 3 3 1
OH+ hydoxyl cation 1 - 3 3 2
LiO- lithium oxide anion 1 - 3 2 1
LiO+ lithium oxide cation 1 - 3 2 1
CO Carbon monoxide 1 - 3 1 2
NO- nitric oxide anion 1 - 3 2 1
O2 Oxygen diatomic 1 - 3 2 1
O2 Oxygen diatomic 1 - 3 3 1
O2 Oxygen diatomic 1 - 3 4 1
CF- carbon monofluoride anion 1 - 3 2 1
NF nitrogen fluoride 1 - 3 2 1
AlN Aluminum nitride 1 - 3 2 1
Al2 Aluminum diatomic 3 - 5 1 3
Al2 Aluminum diatomic 1 - 3 2 1
Al2 Aluminum diatomic 1 - 5 2 3
SiC silicon monocarbide 1 - 3 2 1
SiF- silicon monofluoride anion 1 - 3 2 1
Si2 Silicon diatomic 1 - 3 2 1
PH phosphorus monohydride 1 - 3 2 1
PH phosphorus monohydride 1 - 3 3 1
BP Boron monophosphide 1 - 3 2 1
CP+ carbon monophosphide cation 1 - 3 2 1
PF phosphorus monofluoride 1 - 3 2 1
PF phosphorus monofluoride 1 - 3 3 1
AlP Aluminum monophosphide 1 - 3 3 1
AlP Aluminum monophosphide 1 - 3 3 2
SiP+ Silicon monophosphide cation 1 - 3 2 1
HS+ sulfur monohydride cation 1 - 3 2 1
NS- nitrogen sulfide anion 1 - 3 2 1
SO Sulfur monoxide 1 - 3 2 1
SF+ sulfur monofluoride cation 1 - 3 2 1
PS- phosphorus monosulfide anion 1 - 3 2 1
S2 Sulfur diatomic 1 - 3 2 1
NCl nitrogen monochloride 1 - 3 2 1
ClO+ chlorine monoxide cation 1 - 3 2 1
PCl phosphorus chloride 1 - 3 2 1
SCl+ sulfur monochloride cation 1 - 3 2 1
CaH+ Calcium monohydride cation 1 - 3 2 1
ScF Scandium monofluoride 1 - 3 1 2
ZnS Zinc sulfide 1 - 3 1 2
GaN Gallium mononitride 1 - 3 2 1
AlGa Aluminum Gallium 1 - 3 2 1
GaP Gallium monophosphide 1 - 3 3 1
GaP Gallium monophosphide 1 - 3 3 2
GaP Gallium monophosphide 1 - 3 4 1
GaP Gallium monophosphide 1 - 3 4 2
Ge2 Germanium dimer 1 - 3 2 1
AsH Arsenic monohydride 1 - 3 2 1
AsF Arsenic monofluoride 1 - 3 2 1
AsF Arsenic monofluoride 1 - 3 3 1
GaAs Gallium arsenide 1 - 3 2 1
HSe+ selenium monohydride cation 1 - 3 2 1
SeO Selenium monoxide 1 - 3 2 1
Se2 Selenium diatomic 1 - 3 2 1
BH2- boron dihydride anion 1 - 3 2 1
CH2 Methylene 1 - 3 2 1
C2H+ Ethynyl cation 1 - 3 2 1
NH2+ Amino cation 1 - 3 1 2
NCN NCN 1 - 3 2 1
HO2+ Hydroperoxy cation 1 - 3 2 1
CCO Dicarbon monoxide 1 - 3 2 1
BO2+ Boron dioxide cation 1 - 3 2 1
HCF Fluoromethylene 1 - 3 1 2
CF2 Difluoromethylene 1 - 3 1 2
SiH2 silicon dihydride 1 - 3 1 2
SiF2 Silicon difluoride 1 - 3 1 2
HCS- Thioformyl anion 1 - 3 1 2
HCCl Chloromethylene 1 - 3 1 2
CuCN Copper cyanide 1 - 3 1 2
CHBr bromomethylene 1 - 3 1 2
CCH2 vinylidene 1 - 3 1 2
HCCN cyanomethylene 1 - 3 2 1
ZnCH2 Zinc methylene 1 - 3 2 1
CH3COCH3 Acetone 1 - 3 1 2

Rules for chemical formula

Species in the CCCBDB