return to home page Computational Chemistry Comparison and Benchmark DataBase Release 21 (August 2020) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Excited State > Singlet triplet gap

Calculated singlet - triplet Gaps for BC+ (boron monocarbide cation)

18 11 02 13 31
Vibrational zero-point energy (zpe) has not been included. Click on an entry for details including zpe.
singlet - triplet gaps in kJ mol-1.
Negative values indicate that the triplet state has a lower energy than the singlet state.
Methods with predefined basis sets
composite G1 -91
G2MP2 -93
G4 -78

Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF     -170           -170       -171 -171
density functional LSDA                         -133  
BLYP     -116                   -130  
B1B95                         -134  
B3LYP                 -117       -117  
B3LYPultrafine                       -117    
B3PW91                         -131  
mPW1PW91                         -164  
M06-2X   -117 -120                      
PBEPBE                         -130  
PBE1PBE     -135                      
HSEh1PBE -126   -135 -134             -135      
TPSSh     -138 -138     -139       -138      
wB97X-D   -111 -118 -117   -118     -118 -117 -118 -118    
B97D3 -133   -144 -144   -145   -145 -145   -145 -146    
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2     -111   -111       -111       -108  
MP2=FULL                       -108 -109  
MP3       -114                    
MP3=FULL     -114 -113                    
B2PLYP     -112               -110      
Coupled Cluster CCD                         -99  
CCSD(T)                         -105  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF                 -171
density functional B3LYP                 -117
PBEPBE                 -138
Moller Plesset perturbation MP2                 -108
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
Browse
PreviousNext