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Calculated singlet - triplet Gaps for Cl+ (Chlorine atom cation)

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 -144
G3 -143
G3B3 -142
G4 -140
CBS-Q -145

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 -266 -250 -262 -254 -265 -265 -265 -266 -266 -267   -265 -263 -268 -268 -264 -268 -268 -268
ROHF   -249 -250 -253 -253 -253 -253 -254 -254     -253 -251 -251 -251 -252 -251 -251  
density functional LSDA -208   -191 -199 -193 -193 -193 -193 -193 -191   -193 -192 -190   -192 -190    
BLYP -211 -199 -198 -202 -200 -200 -200 -200 -200 -199   -199 -198 -198   -199 -198    
B1B95 -217   -205 -207 -207 -207 -207 -207 -207 -205   -206 -205 -204   -206 -204    
B3LYP -213 -201 -202 -205 -205 -205 -205 -205 -205 -204   -204 -203 -204 -203 -204 -203 -203  
B3LYPultrafine   -201     -205 -205 -205 -205       -204 -203 -204   -204 -203    
B3PW91 -225 -213 -214 -216 -217 -217 -217 -217 -217 -216   -216 -215 -216   -216 -216    
mPW1PW91 -229 -216 -219 -220 -221 -221 -221 -222 -222 -221   -221 -220 -221   -220 -221    
M06-2X -208 -197 -195 -194 -194 -194 -194 -196 -196 -191   -194 -192 -191   -193 -190    
PBEPBE -226 -213 -211 -216 -214 -214 -214 -214 -214 -213   -213 -212 -213   -213 -213    
PBEPBEultrafine   -213     -214 -214 -214 -214       -213 -212 -213   -213 -213    
PBE1PBE -231   -220 -221 -222 -222 -223 -223 -223 -222   -222 -221 -222   -221 -222    
HSEh1PBE -231 -217 -219 -220 -222 -222 -222 -222 -222 -221   -221 -220 -221   -221 -221    
TPSSh -233 -217 -220 -220 -221 -221 -221 -222 -222 -221   -221 -220 -221 -221 -220 -221 -221  
wB97X-D -210 -196 -197 -202 -203 -203 -203 -203 -203 -201   -202 -201 -201 -200 -201 -201 -200  
B97D3 -237 -219 -219 -223 -222 -222 -223 -224 -224 -222 -223 -221 -220 -221 -220 -221 -221 -221  
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 -237 -220 -225 -224 -229 -229 -229 -228 -228 -219   -227 -226 -218 -212 -225 -217 -212  
MP2=FULL -237 -219 -224 -223 -228 -228 -228 -227 -227 -218   -226 -225 -217 -211 -224 -216 -210  
ROMP2     -227 -223 -230 -230 -231 -230 -230 -223   -229 -228 -221   -228      
MP3         -218   -218         -217 -215 -205          
MP3=FULL   -208 -214 -212 -218 -218 -218 -217 -217 -206   -216 -215 -205   -214 -204    
MP4   -203     -210       -210     -209 -208 -197   -207 -196    
MP4=FULL   -203     -210       -209       -207 -196   -206 -195    
B2PLYP -219 -205 -208 -208 -211 -211 -211 -211 -211 -208   -210 -209 -207   -209 -206    
B2PLYP=FULL -219 -205 -208 -208 -211 -211 -211 -211 -211 -207   -210 -209 -207   -209 -206    
B2PLYP=FULLultrafine -231 -217 -223 -221 -226 -226 -226 -226 -226 -226   -226 -224 -226   -225 -226    
Configuration interaction CID   -180 -195 -181 -197     -199                      
CISD   -181 -195 -181 -196     -198                      
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   -175 -179 -176 -181 -181 -181 -182 -182 -171   -181 -179 -172   -180 -171    
QCISD(T)         -168     -169       -168 -167 -158   -167 -157    
QCISD(T)=FULL         -168   -168           -167 -159 -156 -167 -158 -156  
QCISD(TQ)         -164   -164           -162 -153 -149 -162 -152 -149  
QCISD(TQ)=FULL         -164   -164           -162 -154 -152 -162 -153 -152  
Coupled Cluster CCD   -175 -180 -176 -181 -181 -182 -183 -183 -172   -182 -180 -173   -180 -172    
CCSD         -181         -171   -181 -179 -172 -169 -180 -171 -168  
CCSD=FULL         -182         -173   -183 -180 -174 -172 -180 -173 -172  
CCSD(T)         -168 -168 -168 -169 -169 -158   -168 -167 -158 -155 -167 -157 -154  
CCSD(T)=FULL         -168             -169 -166 -159 -156 -166 -158 -156  
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 -265 -276 -264 -276 -263 -252     -268
density functional B3LYP -212 -213 -211 -213 -212 -202     -203
PBEPBE                 -212
wB97X-D -206 -207 -205 -206 -207 -199      
Moller Plesset perturbation MP2 -233 -238 -231 -236 -230 -220     -217
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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