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Calculated singlet - triplet Gaps for HSe+ (selenium monohydride 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 -121
G3B3 -126
G4 -121
CBS-Q -121

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 -241 -213 -225 -215 -224 -223 -223 -223 -222 -220   -222 -219 -220 -219 -220 -219 -219 -219
density functional LSDA -179 -156 -156 -158 -155 -154 -154 -152 -151 -149     -151     -151      
BLYP -181 -158 -159 -160 -158 -158 -157 -154 -154 -154     -154 -151          
B1B95 -188   -167 -164 -165 -154 -165 -163 -162 -160     -161 -159 -165 -161 -158 -165  
B3LYP -183 -160 -163 -162 -163 -162 -162 -160 -159 -158   -160 -159 -156 -155 -159 -156 -155  
B3LYPultrafine         -163                       -156    
B3PW91 -195 -172 -176 -174 -176 -175 -175 -173 -172 -171     -172 -169          
mPW1PW91 -198 -175 -180 -177 -180 -179 -179 -177 -176 -175     -176 -173          
M06-2X     -172   -176                            
PBEPBE -194 -171 -173 -173 -173 -172 -172 -169 -168 -168     -169 -166 -165 -169 -165 -165  
PBE1PBE         -180                            
TPSSh         -178   -177     -174       -172          
wB97X-D     -155   -158   -157   -153     -152 -5881 -148     -148    
B97D3   -178     -177   -177   -172   -170 -172   -171     -171    
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 -217 -189 -192 -191 -191 -190 -190 -189 -188 -178   -188 -187     -186      
MP2=FULL -217 -189 -191 -190 -190 -189 -189 -189 -187 -177     -187     -186      
MP3         -183   -220                        
MP3=FULL         -183   -182                        
MP4   -178     -180       -177                    
B2PLYP         -171                 -162          
Configuration interaction CID   -171 -178 -172 -175     -175                      
CISD   -172 -178 -172 -175     -175                      
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   -156 -162 -156 -160 -160 -160 -161 -160 -149     -159 -151          
QCISD(T)         -147               -146 -138   -147 -137    
Coupled Cluster CCD   -155 -162 -156 -160 -159 -159 -160 -159 -148     -159 -150   -159 -149    
CCSD         -160                            
CCSD(T)                         -146 -138 -136 -146 -137    
CCSD(T)=FULL                             -137     -137  
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 -223   -224   -220 -223     -219
density functional B3LYP -169   -169   -167 -170     -156
PBEPBE                 -165
Moller Plesset perturbation MP2 -200   -200   -195 -199     -175
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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