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Calculated singlet - triplet Gaps for Ge2 (Germanium diatomic)

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  
composite G2 -38
G3B3 -47

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF         -110                           -107
ROHF   -94 -109 -95 -110 -110 -108 -106 -106     -107 -107 -107 -107 -108 -107 -107  
density functional BLYP         -97                            
B1B95 30   -55 -65 -59 -59 -55 -51 -51 -64   -51 -52 -51   -49 -51    
B3LYP 122 -62 -68 -63 -69 -69 -67 -65 -65 -68   -66 -67 -65 -64 -66 -64 -64  
B3LYPultrafine         -69                            
M06-2X -94 -73 -54 -82 -57 -57 -54 -51 -51 -63   -51 -52 -50   -49 -49    
PBEPBE -81 -69 -77 -74 -77 -77 -76 -74 -74 -77   -74 -75 -73   -75 -73    
HSEh1PBE 118 -72 -60 -71 -64 -64 -60 -56 -56 -70   -56 -57 -57   -54 -57    
TPSSh         -69   -65     -75       -61          
wB97X-D     -102   -100   -102   -102     -101 -102 -98     -99    
B97D3   -62     -65   -99   -99   -57 -98   -58     -58    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2         -73     -70                      
MP2=FULL                                 -67    
MP3         -68   -68                        
MP3=FULL         -68   -67                        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -51 -60 -52 -60 -60 -59 -57 -57 -59   -60 -59 -59   -59 -57    
Coupled Cluster CCD   -52 -61 -53 -61 -61 -60 -59 -59 -60   -61 -60 -60   -61 -58    
CCSD(T)=FULL         -57             -54 -55 -54 -52 -55 -53 -52  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 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                 -109
density functional B3LYP -62   -62   -103 -108     -66
Moller Plesset perturbation MP2                 -69
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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