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III.D.10.

Calculated singlet - triplet Gaps for CCO (Dicarbon monoxide)

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  
composite G3B3 -80

Methods with standard basis sets
6-31G* 6-31+G** 6-31G(2df,p) TZVP cc-pVTZ
hartree fock HF -157     -157  
density functional B3LYP     -108 -104  
PBE1PBE -120        
TPSSh -121 -120     -121
Moller Plesset perturbation MP2       -92  
MP3   -96      
MP3=FULL -96 -95      
B2PLYP         -99
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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