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III.D.10.

Calculated singlet - triplet Gaps for LiN (Lithium Nitride)

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 -138
G2MP2 -141
G2 -142
G3 -152
G3B3 -152
CBS-Q -146
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) cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -230 -245 -245 -243 -245 -245 -240 -242 -242 -242 -242 -240 -240 -242 -240 -240
density functional LSDA -199 -184 -184 -186 -183 -183 -179 -178 -178 -180 -181 -176   -178 -175  
BLYP -193 -176 -176 -178 -178 -178 -174 -173 -173 -176 -176 -172        
B1B95 -223 -188 -188 -189 -187 -187 3357     -184 -185 -181   -184    
B3LYP -203 -181 -181 -183 -183 -183 -179 -178 -178 -180 -180 -177 -176 -179 -176 -176
B3LYPultrafine         -183                      
B3PW91 -222 -197 -197 -198 -198 -198 -195 -194 -194 -196 -196 -193        
mPW1PW91 -229 -200 -200 -202 -202 -202 -199 -198 -198 -201 -200 -197        
PBEPBE -212 -193 -193 -196 -195 -195 -191 -190 -190 -193 -192 -189   -191 -188  
Moller Plesset perturbation MP2FC   -197 -197 -197 0 -200 -195 -195 -195 -191 -197 -187 -182 -194 -184  
MP2FU   -197 -197 -197 -200 -200 -195 -195 -195 -190 -197 -186 -181      
MP3         -193                      
MP4   -180     -185       -181              
Configuration interaction CID   -182 -182 -182 -186     -182                
CISD   -184 -184 -184 -187     -183                
Quadratic configuration interaction QCISD   -207 -207 -215 -176 -179 -176 -172 -172 -166 -173 -164        
QCISD(T)         -166           -164 -154        
Coupled Cluster CCD   -177 -177 -178 -174 -174 -171 -171 -171 -165 -172 -163   -170 -161  
CCSD         -175                      
CCSD(T)         -166           -163 -154 -150 -162 -152 -149
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -243 -244 -236 -240 -239 -240
density functional B3LYP -183 -183 -179 -180 -180 -180
Moller Plesset perturbation MP2FC -189 -198 -190 -194 -193 -194
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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