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III.D.10.

Calculated doublet - quartet Gaps for BC (boron monocarbide)

Vibrational zero-point energy (zpe) has not been included. Click on an entry for details including zpe.
doublet - quartet gaps in kJ mol-1.
Negative values indicate that the quartet state has a lower energy than the doublet state.
Methods with predefined basis sets
semi-empirical AM1  
PM6  
composite G1 -32
G2MP2 -30
G2 -32
G3 -42
G3B3 -40
CBS-Q -37

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
hartree fock HF 30 2 2 -0 -280 -280 -281 -281 -281 -281 -282 -278 -281 -281 -282 -281 -281
density functional SVWN   -62     -402   -61                    
BLYP -59 -69 -69 -72 -34 -34 -33 -32 -32 -32   -34 -30        
B1B95 -92 -100 -100 -102 -105 -105 -106 -106 -106 -107   -108 -105   -110 -106  
B3LYP -90 -97 -97 -101 -103 -103 -105 -103 -103 -106 -103 -106 -103 -103 -108 -103 -103
B3LYPultrafine         -103                        
B3PW91 -98 -105 -105 -109 -111 -111 -113 -112 -112 -113   -114 -111        
mPW1PW91 -107 -113 -113 -117 -119 -119 -121 -120 -120 -121   -121 -119        
M06-2X         -135                        
PBEPBE -62 -72 -72 -76 -38 -38 -37 -36 -36 -35   -37 -34        
PBE1PBE         -116                        
HSEh1PBE         -115                        
TPSSh         -111   -113           -111        
Moller Plesset perturbation MP2 -34 -20 -20 -59 -56 -56 -59 -56 -56 -53 -57 -62 -50 -46 -65 -49  
MP2=FULL -34 -19 -19 -23 -55 -55 -59 -55 -55 -51   -61 -48 -45      
MP3         -95   -95                    
MP3=FULL         -95   -99                    
MP4         -31       -11                
Configuration interaction CID   -92 -92 -87 -117     -121                  
CISD   -74 -74 -94 -108     -112                  
Quadratic configuration interaction QCISD   -39 -39 -40 -64 -64 -69 -68 -68 -68   -69 -70        
QCISD(T)         -41             -47 -43   -50 -42  
Coupled Cluster CCD   -60 -60 -71 -84 -84 -89 -89 -89 -88   -91 -89   -96 -88  
CCSD(T)         -44             -51   -64 -54 -66  
CCSD(T)=FULL         -63                        

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -10 -276 -269 -278 -0 -0
density functional B3LYP -112 -112 -113 -112 -101 -101
Moller Plesset perturbation MP2 -49 -72 -75 -59 -29 -28
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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