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Calculated singlet - triplet Gaps for SO (Sulfur monoxide)

18 11 02 13 31
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 -84
G3 -93
G3B3 -89
G4 -87
CBS-Q -97

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 cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF -183 -171 -171 -170 -173 -173 -172 -173 -173 -178   -173 -173 -177 -177 -174 -176 -176 -177 -176
density functional LSDA -140 226 -118 -118 -113 -113 -110 -112 -112 -111     -113 -109   -109 -107      
BLYP -141 -124 -121 -120 -117 -117 -113 -115 -115 -116     -117 -114            
B1B95 -143   -132 -135 -123 -130 -127 -130 -130 -128     -130 -121 -126 -127 -119 -125 -127  
B3LYP -144 -128 -126 -124 -123 -123 -119 -121 -121 -123   -120 -123 -121 -120 -119 -119 -119 -121  
B3LYPultrafine         -123                       -119      
B3PW91 -149 -132 -130 -128 -128 -128 -125 -127 -127 -128     -127 -127            
mPW1PW91 -151 -132 -133 -131 -128 -128 -126 -127 -130 -132     -128 -128            
M06-2X     -120   -114                              
PBEPBE -146 -128 -126 -124 -122 -122 -119 -121 -121 -122     -122 -120   -119 -119      
PBE1PBE         -131                              
TPSSh         -127   -124     -128       -126            
wB97X-D     -124   -121   -118   -121     -119 -118 -119     -117      
B97D3   -135     -127   -122   -126   -122 -123   -124     -122      
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 cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 -82 -71 -99 -64 -103 -103 -100 -101 -101 -100   -98 -101 -97   -96 -94   -98  
MP2=FULL -82 -71 -99 -64 -103 -103 -100 -101 -101 -100     -100 -97   -96 -94   -98  
MP3         -113   -113                          
MP3=FULL         -113   -111                          
MP4   -81     -98       -96                      
B2PLYP         -117                              
Configuration interaction CID   -101 -115 -104 -121     -120                        
CISD   -106 -116 -108 -122     -121                        
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 cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   -98 -102 -98 -108 -108 -107 -106 -106 -108     -106 -107         -107  
QCISD(T)         -99               -97 -97   -98 -96      
Coupled Cluster CCD   -86 -101 -90 -106 -106 -105 -105 -105 -105     -104 -103   -103 -101      
CCSD         -108                              
CCSD(T)         -99               -97 -97 -95 -97 -95 -94 -98  
CCSD(T)=FULL         -99                   -95     -94 -98  
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 cc-pV(T+d)Z 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 -172 -176 -173 -177 -173 -170     -177
density functional B3LYP -124 -123 -124 -123 -125 -123     -120
PBEPBE                 -120
Moller Plesset perturbation MP2 -62 -102 -62 -101 -63 -64     -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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