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III.D.10.

Calculated singlet - triplet Gaps for NCl (nitrogen monochloride)

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 G1 -127
G2MP2 -126
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -318 -328 -268 -334 -258 -258 -255 -259 -259 -250 -258 -258 -250 -247 -254 -248 -247
density functional LSDA -218 180 -172 -175 -158 -158 -151 -155 -155 -148   -157 -144   -147 -140  
SVWN   -184     -179   -151                    
BLYP -213 -183 -175 -174 -163 -163 -155 -160 -160 -156   -163 -151        
B1B95 -231 -186 -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         -171                        
PBEPBE -227 -193 -183 -184 -171 -171 -163 -168 -168 -163   -170 -159 -155     -153
PBE1PBE         -186                        
TPSSh         -181   -176           -171        
Moller Plesset perturbation MP2   -204 -198 -195 -182 -182 -175 -180 -180 -164 -177 -183 -159   -172 -153  
MP2=FULL   -204 -198 -194 -181 -181 -175 -179 -179 -163   -182 -158     -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                  
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   -158 -145  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -326 -258 -329 -259 -340 -342
density functional B3LYP -185 -172 -184 -172 -184 -182
Moller Plesset perturbation MP2 -193 -181 -191 -178 -192 -190
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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