National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.10.

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