return to home page

III.D.10.

Calculated singlet - triplet Gaps for Al- (Aluminum atom anion)

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  

Methods with standard basis sets
6-31G* 6-31+G** TZVP cc-pVTZ aug-cc-pVTZ
hartree fock HF 119   120    
density functional B3LYP     72    
B3LYPultrafine         -45
PBE1PBE 89        
TPSSh 0 0   0  
Moller Plesset perturbation MP2     102    
MP2=FULL         58
MP3   0      
MP3=FULL 0 0      
B2PLYP       0  
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.
Browse
PreviousNext