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III.D.10.

Calculated singlet - triplet Gaps for HSe+ (selenium monohydride cation)

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 PM6  
composite G1 -119
G2MP2 -123
G2 -121
G3B3 -126
G4 -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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -241 -213 -225 -215 -224 -223 -223 -223 -222 -220 -222 -219 -220 -219 -220 -219 -219
density functional LSDA -179 -156 -156 -158 -155 -154 -154 -152 -151 -149   -151     -151    
SVWN   -158     -176   -154                    
BLYP -181 -158 -159 -160 -158 -158 -157 -154 -154 -154   -154 -151        
B1B95 -153 -175 -175 -176 -178 -177 -177 -171 -170 -172   -168 -166 -165   -165 -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         -176                        
PBEPBE -194 -171 -173 -173 -173 -172 -172 -169 -168 -168   -169 -166 -165     -165
PBE1PBE         -180                        
TPSSh         -178   -177           -172        
Moller Plesset perturbation MP2   -189 -192 -191 -191 -190 -190 -189 -188 -178 -188 -187     -186    
MP2=FULL   -189 -191 -190 -190 -189 -189 -189 -187 -177   -187          
MP3         -183   -182                    
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                  
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   -146 -137  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         -220 -223
density functional B3LYP -169   -169   -167 -170
Moller Plesset perturbation MP2 -200   -200   -195 -199
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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