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III.D.10.

Calculated singlet - triplet Gaps for BO2+ (Boron dioxide cation)

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
6-31G* 6-31+G** cc-pVTZ aug-cc-pVTZ
hartree fock HF -295      
density functional B3LYP -164      
B3LYPultrafine       -161
TPSSh -167 -166 -166  
Moller Plesset perturbation MP2     -14  
MP3   -89    
MP3=FULL -90 -90    
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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