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III.D.10.

Calculated singlet - triplet Gaps for SCl+ (sulfur monochloride 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  
PM3  
PM6  
composite G1 -87
G2MP2 -89
G2 -90
G3 -98
G3B3 -98
G4 -94
CBS-Q -99

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 -231 -263 -184   -188 -188 -188 -188 -188 -187 -188 -186 -187 -187 -188 -187 -187
density functional LSDA -135 -108 -108 -114 -109 -109 -109 -109 -109 -106   -108 -105   -108 -105  
SVWN   -113     -127   -109                    
BLYP -139 -116 -114 -117 -115 -115 -115 -115 -115 -113   -114 -113        
B1B95 -132 -122 -122 -132 -125 -125 -125 -126 -126 -122   -124 -122 -121 -124 -121 -121
B3LYP -147 -123 -121 -125 -123 -123 -123 -122 -122 -121 -122 -121 -120 -120 -122 -120 -120
B3LYPultrafine         -123                     -120  
B3PW91 -153 -129 -127 -131 -128 -128 -128 -128 -128 -127   -127 -127        
mPW1PW91 -157 -133 -131 -135 -132 -132 -132 -132 -132 -131   -131 -131        
M06-2X         -118                        
PBEPBE -146 -122 -120 -124 -121 -121 -121 -121 -121 -120   -120 -120 -119     -119
PBE1PBE         -133                        
TPSSh         -129   -129           -128        
Moller Plesset perturbation MP2 -165 -112 -121 -118 -124 -124 -124 -123 -123 -115 -122 -121 -113   -121 -112  
MP2=FULL -164 -111 -121 -117 -123 -123 -123 -122 -122 -114   -121 -112        
MP3         -126   -126                    
MP3=FULL         -125   -125                    
MP4   -93     -112       -111                
B2PLYP         -122               -118        
Configuration interaction CID   -132 -134 -135 -136     -136                  
CISD   -134 -134 -135 -136     -136                  
Quadratic configuration interaction QCISD     -119   -121 -121 -121 -120 -120 -114   -119 -113        
QCISD(T)         -111             -110 -103   -111 -103  
Coupled Cluster CCD   -120 -119 -123 -121 -121 -121 -121 -121 -111   -119 -111   -119 -110  
CCSD         -122                        
CCSD(T)                       -109 -103   -110 -102  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF   -194   -195    
density functional B3LYP -129 -127 -129 -127 -129 -123
Moller Plesset perturbation MP2 -123 -129 -123 -128 -120 -113
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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