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Calculated singlet - triplet Gaps for SCl+ (sulfur monochloride cation)

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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 PM3  
composite 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) 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 -231 -263 -184   -188 -188 -188 -188 -188 -187   -188 -186 -187 -187 -188 -187 -187 -187
density functional LSDA -135 -108 -108 -114 -109 -109 -109 -109 -109 -106     -108 -105   -108 -105    
BLYP -139 -116 -114 -117 -115 -115 -115 -115 -115 -113     -114 -113          
B1B95 -132   -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     -120   -118                            
PBEPBE -146 -122 -120 -124 -121 -121 -121 -121 -121 -120     -120 -120 -119     -119  
PBE1PBE         -133                            
TPSSh         -129   -129     -128       -128          
wB97X-D     -119   -124   -124   -123     -123 -124 -121     -121    
B97D3   -129     -128   -128   -128   -126 -128   -126     -126    
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 -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                      
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     -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    
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   -194   -195         -186
density functional B3LYP -129 -127 -129 -127 -129 -123     -120
PBEPBE                 -119
Moller Plesset perturbation MP2 -123 -129 -123 -128 -120 -113     -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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