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III.D.10.

Calculated singlet - triplet Gaps for BC+ (boron monocarbide cation)

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  
PM6  
composite G1 -91
G2MP2 -93
G2 -94
G3 -105
G3B3 -85
G4 -78
CBS-Q -100

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 -187 -409 -409 -412 -170 -170 -169 -170 -170 -172 -170 -170 -171 -170 -172 -171 -170 -171
density functional LSDA -139 -130 -130 -131 -134 -134 -133 -134 -134 -134   -133 -133   -133 -133   -133
SVWN   -130     -222   -133                      
BLYP -135 -124 -124 -126 -131 -131 -130 -130 -130 -131   -130 -130         -130
B1B95 -130 -165 -165 -167 -170 -170   -134 -134 -169   -168 -134 -135 -168 -123 -123 -134
B3LYP -122 -111 -111 -113 -118 -118 -117 -117 -117 -119 -117 -117 -117 -117 -118 -117 -117 -117
B3LYPultrafine         -118                     -117    
B3PW91 -135 -123 -123 -181 -131 -131 -131 -131 -131 -132   -131 -131         -131
mPW1PW91 -138 -194 -194 -195 -134 -134 -134 -134 -134 -136   -134 -164         -164
M06-2X         -120                          
PBEPBE -135 -127 -127 -130 -136 -136 -135 -130 -130 -132   -152 -130 -130     -130 -130
PBE1PBE         -135                          
HSEh1PBE         -135                          
TPSSh         -138   -138           -138          
Moller Plesset perturbation MP2 -104 -102 -102 -102 -111 -111 -111 -111 -111 -109 -111 -111 -108 -105 -112 -107   -108
MP2=FULL -104 -102 -102 -101 -111 -111 -111 -111 -111 -109   -111 -109 -105   -108   -109
MP3         -114   -114                      
MP3=FULL         -114   -113                      
MP4         -105       -104                  
B2PLYP         -112               -110          
Configuration interaction CISD         -116     -116                    
Quadratic configuration interaction QCISD   -96 -96 -96   -88 -88 -108 -108 -86   -87            
QCISD(T)                       -108            
Coupled Cluster CCD       -118 -103 -103 -103 -97 -97     -102 -99   -103     -99
CCSD         -95                          
CCSD(T)         -110             -108 -105 -104 -108 -105   -105

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -405 -407 -181 -411 -405 -405
density functional B3LYP -114 -120 -115 -120 -113 -113
Moller Plesset perturbation MP2 -164 -149 -66 -144 -99 -98
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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