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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
G4 -0
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                     -84    
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
PBE1PBE         -86                          
HSEh1PBE         -86                          
TPSSh         -81   -84           -83          
Moller Plesset perturbation MP2 106 37 37 82 62 62 48 60 60 63 53 61 62 61 52 58    
MP2=FULL 106 37 37 83 62 62 48 60 60 64   62 62 61   58    
MP3         -37   -37                      
MP3=FULL         -38   -54                      
MP4   65     55       173                  
B2PLYP         -35               -37          
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 MP2 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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