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Calculated singlet - triplet Gaps for LiN (Lithium Nitride)

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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 G4 -147

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 -418 -245 -245 -277 -245 -245 -240 -242 -242 -242     -242 -240 -240 -242 -240 -240 -240
density functional BLYP -193 -176 -176 -178 -256 -178 -174 -173 -173 -176     -176 -172          
B1B95 -223 -188 -188 -189 -187 -187 -183     -185     -185 -181   -184      
B3LYP -203 -181 -181 -183 -183 -183 -179 -178 -178 -180     -180 -177 -176 -179 -176 -176  
B3LYPultrafine         -183                       -176    
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          
M06-2X     -180               -170                
PBEPBE -212 -193 -193 -196 -195 -195 -191 -190 -190 -193     -192 -189   -191 -188    
TPSSh         -203   -200     -202       -199          
wB97X-D     -186   -185   -180   -181     -183 -176 -178     -177    
B97D3   -273     -273   -189   -190   -259 -268   -260     -260   -187
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 -298 -197 -197 -197 -200 -200 -195 -195 -195 -191     -198 -187 -182 -194 -184    
MP2=FULL -298 -197 -197 -197 -200 -200 -195 -195 -195 -190     -197 -186 -181   -183 -180  
MP3         -193   -193                        
MP3=FULL         -193   -188                        
MP4   -180     -185       -181                    
B2PLYP                           -178          
Configuration interaction CID   -182 -182 -182 -186     -182                      
CISD   -184 -184 -184 -187     -183                      
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                 -172 -166       -164          
QCISD(T)         -166               -164 -154   -162 -152    
Coupled Cluster CCD         -174 -174 -171 -171 -171 -165     -172 -163   -170 -161    
CCSD         -175                            
CCSD(T)         -166               -163 -154 -150 -162 -152 -149  
CCSD(T)=FULL                             -150     -149  
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 -289 -244 -236 -240 -239 -240     -241
density functional B3LYP -183 -183 -179 -180 -180 -180     -178
PBEPBE                 -260
Moller Plesset perturbation MP2 -191 -198 -190 -194 -193 -194     -188
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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