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Calculated triplet - quintet Gaps for Al2 (Aluminum diatomic)

18 11 02 13 31
Vibrational zero-point energy (zpe) has not been included. Click on an entry for details including zpe.
triplet - quintet gaps in kJ mol-1.
Negative values indicate that the quintet state has a lower energy than the triplet state.
Methods with predefined basis sets
semi-empirical PM3  

Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF                 89       58
density functional BLYP     186                    
B3LYP                 186        
M06-2X   146                      
PBE1PBE     144                    
TPSSh             131            
wB97X-D   123 148 148   149     148 148 153 152  
B97D3 170   173 173   168   167 176   168 167  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2     113   114       121        
MP2=FULL                       125  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF                 58
density functional B3LYP                 175
PBEPBE                 158
Moller Plesset perturbation MP2                 120
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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