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III.D.10.

Calculated singlet - triplet Gaps for Li2 (Lithium diatomic)

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

Methods with standard basis sets
3-21G 6-31G* 6-31+G** TZVP cc-pVTZ
hartree fock HF   11   15  
density functional SVWN 83 80 80    
B3LYP       86  
PBE1PBE   73      
TPSSh   84 84   86
Moller Plesset perturbation MP2       51  
MP3     75    
MP3=FULL   76 76    
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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