return to home page

III.D.10.

Calculated singlet - triplet Gaps for CH3COCH3 (Acetone)

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
3-21G 6-31G* 6-31+G** TZVP cc-pVTZ
hartree fock HF   219   221  
density functional SVWN 341 347 345    
B3LYP       318  
M06-2X   334      
PBE1PBE   310      
HSEh1PBE   309      
TPSSh   302 302   305
Moller Plesset perturbation MP2       369  
MP3     326    
MP3=FULL   328 327    
B2PLYP   330     336
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