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Calculated singlet - triplet Gaps for BC- (boron monocarbide anion)

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 10
G2MP2 14
G4 -0

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     -235           -236       -239 -240
density functional LSDA                         -37  
BLYP     -177                   -57  
B1B95                         -76  
B3LYP                 -83       -82  
B3LYPultrafine                       -84    
B3PW91                         -86  
mPW1PW91                         -93  
M06-2X   -71 -77                      
PBEPBE                         -56  
PBE1PBE     -86                      
HSEh1PBE -74   -86 -90             -90      
TPSSh     -81 -84     -84       -83      
wB97X-D   -84 -96 -100   -99     -100 -100 -100 -102    
B97D3 -52   -180 -141   -161   -141 -147   -155 -142    
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     62   60       53          
MP2=FULL                       58    
MP3       -37                    
MP3=FULL     -38 -54                    
B2PLYP     -35               -37      
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
Quadratic configuration interaction QCISD                         -35  
Coupled Cluster CCD                         -21  
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                 -239
density functional B3LYP                 -84
PBEPBE                 -165
Moller Plesset perturbation MP2                 59
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.
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