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Calculated singlet - triplet Gaps for NCl (nitrogen monochloride)

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 PM3  
composite G2 -127
G3 -136
G3B3 -137
G4 -134
CBS-Q -134

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 -318 -328 -268 -334 -258 -258 -255 -259 -259 -250   -258 -258 -250 -247 -254 -248 -247 -248
density functional LSDA -218 180 -172 -175 -158 -158 -151 -155 -155 -148     -157 -144   -147 -140    
BLYP -213 -183 -175 -174 -163 -163 -155 -160 -160 -156     -163 -151          
B1B95 -231   -186 -190 -173 -173 -168 -172 -172 -165     -173 -162 -159 -165 -159 -157  
B3LYP -225 -194 -184 -186 -173 -173 -166 -171 -171 -166   -167 -173 -161 -158 -164 -158 -157  
B3LYPultrafine         -173                       -158    
B3PW91 -238 -204 -192 -196 -181 -181 -176 -179 -179 -174     -181 -170          
mPW1PW91 -244 -209 -197 -201 -186 -186 -181 -185 -185 -179     -186 -175          
M06-2X     -190   -171                            
PBEPBE -227 -193 -183 -184 -171 -171 -163 -168 -168 -163     -170 -159 -155 -160 -155 -153  
PBE1PBE         -186                            
TPSSh         -181   -176     -174       -171          
wB97X-D     -187   -176   -170   -174     -171 -170 -165     -162    
B97D3   -201     -178   -171   -176   -160 -172   -167     -164    
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 -263 -204 -198 -195 -182 -182 -175 -180 -180 -164   -177 -183 -159 -150 -172 -153    
MP2=FULL -263 -204 -198 -194 -181 -181 -175 -179 -179 -163     -182 -158 -149 -171 -152    
MP3         -188   -188                        
MP3=FULL         -188   -183                        
MP4   -182     -170       -168                    
B2PLYP         -174                 -159          
Configuration interaction CID   -207 -206 -201 -196     -195                      
CISD   -211 -206 -203 -194     -194                      
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   -196 -189 -186 -175 -175 -170 -174 -174 -162     -176 -160          
QCISD(T)         -165               -166 -149   -157 -144    
Coupled Cluster CCD   -192 -191 -187 -178 -178 -174 -178 -178 -164     -179 -161   -172 -157    
CCSD         -178                            
CCSD(T)                         -166 -149 -143 -158 -145    
CCSD(T)=FULL                             -143        
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 -326 -258 -329 -259 -340 -342     -247
density functional B3LYP -185 -172 -184 -172 -184 -182     -158
PBEPBE                 -155
Moller Plesset perturbation MP2 -193 -181 -191 -178 -192 -190     -155
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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