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III.D.10.

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

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
semi-empirical AM1  
PM3  
PM6  
composite G1 10
G2MP2 14
G2 11
G3 2
G3B3 -2
CBS-Q 3
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF -191 -195 -195 -231 -235 -235 -234 -237 -237 -218 -236 -235 -239 -240 -239 -240 -240 -239
density functional LSDA 23 -22 -22 -28 -34 -34 -40 -37 -37 -38   -37 -37   -42 -40   -37
SVWN   -22     -306   -40                      
BLYP -5 -43 -43 -49 -55 -55 -59 -57 -57 -60   -56 -57         -57
B1B95 -20 -62 -62 -67 -72 -72 -77 -76 -76 -76   -75 -76 -77 -80 -78 -78 -76
B3LYP -29 -67 -67 -73 -80 -80 -83 -82 -82 -85 -83 -82 -82 -83 -85 -84 -84 -82
B3LYPultrafine         -80                          
B3PW91 -30 -70 -70 -75 -82 -82 -86 -85 -85 -87   -85 -86         -86
mPW1PW91 -38 -76 -76 -82 -89 -89 -93 -92 -92 -94   -92 -93         -93
M06-2X         -77                          
PBEPBE -1 -41 -41 -47 -53 -53 -58 -56 -56 -58   -55 -56 -58     -58 -56
HSEh1PBE         -86                          
Moller Plesset perturbation MP2FC 106 37 37 82 62 62 48 60 60 63 53 61 62 61 52 58    
MP2FU 106 37 37 83 62 62 48 60 60 64   62 62 61   58    
MP3         -37                          
MP4   65     55       173                  
B2PLYP         -35   -41                      
Configuration interaction CID   -52 -52 -30 -52     -60                    
CISD   -44 -44 -37 -55     -63                    
Quadratic configuration interaction QCISD   8 8 -0 -20 -20 -35 -30 -30 -32   -28 -35         -35
QCISD(T)         6             -1 -5   -10 -9    
Coupled Cluster CCD   -12 -12 19 -6 -6 -22 -14 -14 -20   -11 -21   -23 -26   -21
CCSD         -27                          
CCSD(T)                       -1 -4 -6 -9 -8    
CCSD(T)=FULL                           -5        
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -228 -231 -229 -232 -224 -224
density functional B3LYP -86 -92 -87 -92 -72 -72
Moller Plesset perturbation MP2FC 60 45 72 54 82 83
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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