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Calculated doublet - quartet Gaps for BC (boron monocarbide)

18 11 02 13 31
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
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 30 2 2 -0 -280 -280 -281 -281 -281 -281   -282 -278 -281 -281 -282 -281 -281 -281
density functional BLYP -59 -69 -69 -72 -41 -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     -130   -135                            
PBEPBE -62 -72 -72 -76 -38 -38 -37 -36 -36 -35     -37 -34          
PBE1PBE         -116                            
HSEh1PBE         -115                            
TPSSh         -111   -113     -112       -111          
wB97X-D     -126   -131   -133   -132     -133 -133 -132     -133    
B97D3   -83     -88   -89   -88   -88 -89   -88     -89    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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                            
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 -10 -276 -269 -278 -0 -0     -282
density functional B3LYP -112 -112 -113 -112 -101 -101     -104
PBEPBE                 -34
Moller Plesset perturbation MP2 -49 -72 -75 -59 -29 -28     -50
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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