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

Calculated singlet - triplet Gaps for S (Sulfur atom)

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 AM1  
PM3  
PM6  
composite G2 -116
G3 -114
G3B3 -112
G4 -112
CBS-Q -118

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-pVDZ daug-cc-pVTZ
hartree fock HF   -209 -218 -210 -219 -219 -218 -218 -218 -222 -221 -219 -220 -221 -222 -219 -221 -221 -219 -221
density functional BLYP -203 -161 -175 -161   -164 -163 -164 -167 -168 -165 -163 -172 -184   -163 -167   -163 -173
B1B95 -208   -164 -166 -165 -167 -164 -165 -164 -165 -163 -165 -165 -163   -164 -163   -165 -163
B3LYP -205 -163 -164 -164 -164 -164 -163 -161 -161 -163 -161 -162 -164 -161 -161 -162 -161 -161 -162 -161
B3LYPultrafine   -163     -164 -164 -163 -161   -163 -161 -162 -164 -161   -162 -161   -162 -161
B3PW91 -216 -174 -175 -175 -176 -176 -175 -174 -174 -176 -174 -175 -176 -175   -174 -174   -174 -174
mPW1PW91 -220 -176 -179 -179 -178 -178 -177 -177 -178 -180 -179 -179 -179 -178   -179 -179   -179 -179
M06-2X -198 -159 284288 -155 -154 -154 -153 -154 -154 -151 -151 -153 -152 -150   -151 -150   -151 -150
PBEPBE -217 -175 -173 -176 -174 -174 -173 -172 -172 -174 -171 -172 -174 -172   -172 -171   -172 -171
PBEPBEultrafine   -175     -180 -180 -187 -192   -184 -186 -179 -180 -182   -178 -189   -178 -182
PBE1PBE -222   -180 -179 -181 -181 -180 -179 -179 -181 -179 -180 -181 -180   -179 -180   -179 -180
HSEh1PBE -222 -178 -180 -179 -180 -180 -179 -179 -179 -181 -179 -179 -181 -179   -179 -179   -179 -179
TPSSh -223 -178 -180 -178 -180 -180 -179 -178 -178 -180   -179 -180 -179 -179 -178 -179 -179 -178 -179
wB97X-D -202 -157   -160   -162   -160   -160   285347 -161   -159 -160   -159 -160 -159
B97D3   -175     -188   -180   -180   -183 -184   -182     -189   -177 -186
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-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -228 -181 -186 -182 -187 -187 -187 -186 -186 -178   -186 -186 -176 -171 -182 -174 -170 -182 -174
MP2=FULL -228 -181 -186 -182 -187 -187 -186 -185 -185 -178 -175 -185 -186 -175 -170 -182 -173 -169 -182 -173
MP3         -179   -178       -166 -177 -177 -166         -173 -164
MP3=FULL   -171 -177 -172 -178 -178 -178 -177 -177 -167   -176 -177 -165   -173 -164   -173 -164
MP4   -167     -172       -171     -170 -171 -159   -167 -157   -167 -157
MP4=FULL   -167     -172       -170   -159   -170 -158   -166 -157   -166 -157
B2PLYP -210 -166 -169 -167 -170 -170 -168 -167 -167 -166 -164 -168 -169 -165   -166 -163   -166 -163
B2PLYP=FULL -210 -166 -169 -167 -169 -169 -168 -167 -167 -166   -167 -169 -164   -166 -163   -166 -163
B2PLYP=FULLultrafine -222 -177 -182 -178 -182 -182 -181 -180 -180 -183   -181 -183 -182   -181 -181   -181 -181
Configuration interaction CID   -153 -164 -153 -164     -165     -159   -164 -159         -163 -157
CISD   -153 -163 -153 -164     -164     -158   -164 -158         -162 -157
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-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -147 -150 -147 -150 -150 -150 -151 -151 -141 -141 -150 -150 -141   -148 -139   -148 -139
QCISD(T)         -140     -140     -130 -139 -139 -130   -138 -128   -138 -128
QCISD(T)=FULL         -140   -140           -139 -131 -127 -138 -129 -127 -138 -129
Coupled Cluster CCD   -147 -150 -147 -151 -151 -151 -151 -151 -142 -142 -151 -150 -142   -148 -140   -149 -140
CCSD         -150 -150 -150 -151 -151 -141   -150 -150 -141 -138 -148 -140 -137 -148 -140
CCSD=FULL         -151         -142 -145 -152 -150 -143 -140 -149 -141 -140 -149 -141
CCSD(T)         -140 -140 -140 -140 -140 -130 -130 -140 -139 -130 -126 -138 -128 -126 -138 -128
CCSD(T)=FULL         -140           -132 -140 -139 -131 -128 -137 -129 -127 -138 -129
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-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 -216 -226 -216 -226 -216 -211     -221
density functional B3LYP -167 -168 -167 -168 -167 -163     -161
PBEPBE                 -171
wB97X-D -161 -161 -161 -162 -162 -160      
Moller Plesset perturbation MP2 -187 -193 -187 -192 -187 -183     -176
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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