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III.D.10.

Calculated singlet - triplet Gaps for BeN+ (Beryllium mononitride 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
semi-empirical PM6  
composite G4 -150

Methods with standard basis sets
3-21G 6-31G* 6-31+G** TZVP cc-pVTZ
hartree fock HF   238   271  
density functional SVWN 180 514 177    
B3LYP       178  
M06-2X   -174      
PBE1PBE   197      
HSEh1PBE   197      
TPSSh   200 199   199
Moller Plesset perturbation MP2       191  
MP3     184    
MP3=FULL   184 183    
B2PLYP   180     177
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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