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Calculated doublet - quartet Gaps for LiN+ (Lithium Nitride cation)

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Vibrational zero-point energy (zpe) has not been included. Click on an entry for details including zpe.
doublet - quartet gaps in kJ mol-1.
Negative values indicate that the quartet state has a lower energy than the doublet state.
Methods with predefined basis sets
semi-empirical PM3  

Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF                       -309
density functional BLYP     -96                  
M06-2X   -235                    
wB97X-D   -244 -242 -241   -239   -243 -241 -237 -237  
B97D3 -150   -139 -139   -138 -134 -141   -136 -136  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2     -283   -280              
MP2=FULL                     -267  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ 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                 -311
density functional B3LYP                 -216
PBEPBE                 -103
Moller Plesset perturbation MP2                 -271
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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