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Calculated singlet - triplet Gaps for AlGa (Aluminum Gallium)

18 11 02 13 31
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  
PM6  
composite G2 -4
G3 -19
G3B3 -30
G4 -26
CBS-Q -20

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF -566 -29 -32 -64 -60 -34 -34 -27 -27 -38 -26 -29 -30 -30 -27 -29 -29 -29
density functional LSDA       -46 -63 -63 -62 -52 -52 -48   -55     -55      
B1B95 -135   -43 -47 -45 -45 -45 -37 -37 -47 -37 -37 -37   -35 -37    
B3LYP -174 -39 -42 -42 -39 -39 -39 -38 -38 -42 -37 -38 -38 -38 -37 -37 -37  
B3LYPultrafine   -39     -39 -39 -39 -38     -37 -38 -38   -37 -37    
B3PW91 -133 -46 -47 -52 -48 -48 -48 -40 -40 -50 -39 -39 -40   -38 -40    
mPW1PW91 -145 -47 -48 -54 -49 -49 -50 -42 -42 -52 -41 -41 -42   -40 -42    
M06-2X -369 -38 -40 -45 -38 -38 -38 -32 -32 -42 -29 -30 -30   -28 -29    
PBEPBE -72   -70   -65 -65       -65                
PBE1PBE -153   -49 -54 -51 -51 -51 -43 -43 -53 -42 -42 -43   -41 -43    
HSEh1PBE -93 -48 -49 -54 -50 -50 -51 -43 -43 -52 -42 -42 -43   -40 -42    
TPSSh -152 -49 -49 -54 -52 -52 -53 -44 -44 -55 -43 -43 -44 -46 -42 -44 -45  
wB97X-D -226 -47 -53 -45 -52 -52 -52 -49 -49 -51 -48 -50 -49 -49 -49 -49 -49  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -432 -40 -38 -53 -32 -32 -31 -31 -31 -28 -32 -30 -27 -23 -27 -26 -24  
MP2=FULL -421 -40 -39 -53 -35 -35 -34 -33 -33 -39 -32 -32 0 -28 -29 -32 -31  
MP3         -25   -24       -24 -22 -16          
MP3=FULL   -37 -32 -48 -28 -28 -26 -26 -26 -27 -25 -24 -20   -21 -21    
MP4   -36     -26       -26   -26 -23     -20 -19    
MP4=FULL   -36     -28       -28     -25     -22 -24    
B2PLYP -326 -40 -43 -43 -40 -40 -40 -39 -39 -41 -39 -39 -38   -37 -37    
B2PLYP=FULL -322 -40 -43 -44 -40 -40 -40 -39 -39 -44 -39 -39 -39   -38 -38    
B2PLYP=FULLultrafine -412 -44 -47 -47 -44 -44 -44 -43 -43 -48 -43 -43 -44   -42 -43    
Configuration interaction CID   -29 -24 -47 -19     -18                    
CISD   -32 -29 -48 -26     -23                    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -30 -27 -41 -22 -22 -22 -19 -19 -18 -21 -18 -16   -16 -16    
QCISD(T)         -32     -29     -31 -28 -27   -25 -27    
QCISD(T)=FULL         -36   -36         -30 -33 -34 -28 -34 -38  
QCISD(TQ)         -34   -34         -29     -27 -29    
QCISD(TQ)=FULL         -38   -38         -31 -34   -29      
Coupled Cluster CCD   -23 -16 -40 -10 -10 -10 -10 -10 -3 -10 -8 -1   -5 -1    
CCSD         -22         -18 -20 -18 -16   -16 -16 -15  
CCSD=FULL         -26         -31 -21 -20 -21 -21 -18 -23 -26  
CCSD(T)         -31 -31   -28     -30 -27 -26   -24 -26 -26  
CCSD(T)=FULL         -35           -31 -29 -32 -32 -27 -33 -37  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 -17   -19   -15 -14     -31
density functional B3LYP -36   -36   -14 -12     -38
PBEPBE                 -68
wB97X-D -43   -44   -46 -44      
Moller Plesset perturbation MP2 -29   -31   -32 -32     -26
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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