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Calculated singlet - triplet Gaps for LiO+ (lithium oxide cation)

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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 PM3  
composite G4 -215

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 cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF     -337           -338       -339 -339
density functional LSDA                         -267  
BLYP     -266                   -263  
B1B95                         -276  
B3LYP                 -270       -269  
B3LYPultrafine                       -269    
B3PW91                         -286  
mPW1PW91                         -291  
M06-2X   -261 -258                      
PBEPBE                         -282  
PBE1PBE     -294                      
HSEh1PBE -295   -293 -291             -291      
TPSSh     -296 -295     -295       -295      
wB97X-D   -276 -272 -270   -271     -272 -270 -270 -270    
B97D3 -301   -295 -291   -293   -290     -292 -292    
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 cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2     -291   -289       -289       -281  
MP2=FULL                       -280 -281  
MP3       -280                    
MP3=FULL     -280 -279                    
B2PLYP     -276               -271      
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 cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD                         -240  
QCISD(T)                         -223  
Coupled Cluster CCD                         -240  
CCSD(T)                         -223  
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 cc-pV(T+d)Z 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                 -339
density functional B3LYP                 -270
PBEPBE                 -283
Moller Plesset perturbation MP2                 -282
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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