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You are here: Calculated > Energy > Excited State > Singlet triplet gap

Calculated singlet - triplet Gaps for SO (Sulfur monoxide)

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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 AM1  
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 aug-cc-pV(T+d)Z aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF -183 -171 -171 -170 -173 -173 -172 -173 -173 -178 -177 -173 -173 -177 -177 -174 -176 -176 -177 -176 -176 -175 -176
ROHF   -144 -137 -170 -173 -173 -134 -173 -173   -135 -173 -134 -135 -177 -174 -176 -176   -135 -135 -133 -134
density functional LSDA -140 226 -118 -118 -113 -113 -110 -112 -112 -111     -113 -109   -109 -107     -107 -107    
BLYP -141 -124 -121 -120 -117 -117 -113 -115 -115 -116 -112 -113 -117 -114   -112 -112   -122 -112 -112 -112 -112
B1B95 -146 -127 -127 -126 -123 -123 -120 -123 -123 -122   -121 -123 -121 -126 -120 -119 -125 -121 -119 -119 -120 -119
B3LYP -144 -128 -126 -124 -123 -123 -119 -121 -121 -123 -119 -120 -123 -121 -120 -119 -119 -119 -121 -119 -119 -120 -119
B3LYPultrafine   -128     -123 -123 -119 -121   -123 -119 -120 -123 -121   -119 -119     -119 -119 -120 -119
B3PW91 -149 -132 -130 -128 -128 -128 -125 -127 -127 -128 -126 -125 -127 -127   -125 -125   -127 -125 -125 -125 -125
mPW1PW91 -151 -134 -133 -131 -131 -131 -128 -130 -130 -132 -130 -129 -131 -130   -129 -129     -129 -129 -129 -129
M06-2X -137 -123 -120 -118 -114 -114 -111 -114 -114 -112 -110 -112 -114 -111   -111 -110     -109 -110 -112 -110
PBEPBE -146 -128 -126 -124 -122 -122 -119 -121 -121 -122 -119 -119 -122 -120   -119 -119     -119 -119 -119 -119
PBEPBEultrafine   -128     -122 -122 -119 -121   -122 -119 -119 -122 -120   -119 -119     -119 -119 -119 -119
PBE1PBE -152 -134 -134 -132 -131 -131 -129 -131 -131 -132 -130 -129 -131 -131   -129 -129     -130 -129 -129 -129
HSEh1PBE -152 -134 -133 -131 -131 -131 -128 -130 -130 -132 -129 -129 -131 -130   -129 -129     -129 -129 -129 -129
TPSSh -148 -130 -130 -127 -127 -127 -124 -126 -126 -128 -125 -125 -127 -126 -125 -124 -125 -124   -125 -125 -124 -125
wB97X-D -143 -127 -124 -124 -121 -121 -118 -121 -121 -121 -118 -119 -121 -119 -118 -118 -117 -117   -117 -117 -118 -117
B97D3 -151 -135 -132 -130 -127 -127 -122 -126 -126 -127 -122 -123 -126 -124 -123 -121 -122 -122   -122 -122 -121 -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 aug-cc-pV(T+d)Z aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -82 -71 -99 -64 -103 -103 -100 -101 -101 -100 -97 -98 -101 -97 -93 -96 -94 -91 -98 -95 -95 -96 -93
MP2=FULL -82 -71 -99 -64 -103 -103 -100 -101 -101 -100 -97 -97 -100 -97 -93 -96 -94 -91 -98 -95 -94 -96 -94
ROMP2   -128 -128 -107 -133 -133 -130 -131 -131 -131 -126 -130 -133 -127   -129           -129 -124
MP3         -113   -113                         -107 -107    
MP3=FULL         -113   -111                         -108 -108    
MP4   -81     -98       -96                   -93 -90 -90    
MP4=FULL                                       -91 -90    
B2PLYP -125 -113 -117 -109 -117 -117 -114 -115 -115 -116 -113 -113 -116 -114   -113 -112     -112 -112 -113 -112
B2PLYP=FULL -125 -112 -117 -109 -116 -116 -114 -115 -115 -116 -113 -113 -116 -114   -113 -112     -112 -112 -113 -112
B2PLYP=FULLultrafine -125 -112 -117 -109 -116 -116 -114 -115 -115 -116 -113 -113 -116 -114   -113 -112     -112 -112 -113 -112
Configuration interaction CID   -101 -115 -104 -121     -120     -122   -120 -122           -120 -120 -120 -120
CISD   -106 -116 -108 -122     -121     -124   -121 -124           -123 -123 -123 -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 aug-cc-pV(T+d)Z aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -98 -102 -98 -108 -108 -107 -106 -106 -108 -107 -106 -106 -107   -107 -105   -107 -106 -106 -107 -105
QCISD(T)         -99     -98     -98 -97 -97 -97   -98 -96   -98 -97 -97 -98 -96
QCISD(T)=FULL         -99   -99       -99   -97 -98 -96 -98 -96 -95   -97 -97 -98 -96
Coupled Cluster CCD   -86 -101 -90 -106 -106 -105 -105 -105 -105 -103 -103 -104 -103   -103 -101     -101 -101 -104 -101
CCSD         -108 -108 -107 -107 -107 -108 -107 -106 -106 -107 -104 -107 -105 -104 -107 -106 -106 -107 -105
CCSD=FULL         -108         -108 -108 -106 -106 -107 -105 -107 -106 -104   -106 -107 -107 -106
CCSD(T)         -99 -99 -98 -98 -98 -99 -98 -96 -97 -97 -95 -97 -95 -94 -98 -96 -96 -97 -95
CCSD(T)=FULL         -99           -98 -96 -97 -97 -95 -97 -96 -94 -98 -96 -96 -98 -96
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 aug-cc-pV(T+d)Z aug-cc-pCVTZ daug-cc-pVDZ 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
ROHF                 -136
density functional BLYP                 -113
B1B95                 -120
B3LYP -124 -123 -124 -123 -125 -123     -120
B3LYPultrafine                 -120
B3PW91                 -126
mPW1PW91                 -130
M06-2X                 -111
PBEPBE                 -120
PBEPBEultrafine                 -120
PBE1PBE                 -131
HSEh1PBE                 -130
TPSSh                 -126
wB97X-D -122 -120 -122 -120 -125 -122     -118
B97D3                 -123
Moller Plesset perturbation MP2 -62 -102 -62 -101 -63 -64     -98
MP2=FULL                 -97
ROMP2                 -126
B2PLYP                 -114
B2PLYP=FULL                 -114
B2PLYP=FULLultrafine                 -114
Configuration interaction CID                 -122
CISD                 -124
Quadratic configuration interaction QCISD                 -107
QCISD(T)                 -98
QCISD(T)=FULL                 -98
Coupled Cluster CCD                 -103
CCSD                 -107
CCSD=FULL                 -108
CCSD(T)                 -97
CCSD(T)=FULL                 -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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