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Calculated singlet - triplet Gaps for Si2 (Silicon 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 -51
G3 -53
G4 -53
CBS-Q -53

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 daug-cc-pVTZ
hartree fock HF   -192 -215 -203 -174 -174 -174 -172   -182   -176 -181 -236   -242   -184
density functional LSDA -86     -70 -65     -59                    
BLYP   -83 -86 -87 -86 -91 -92 -84         -97 -93        
B3LYP   -94 -102 -107 -108 -95 -95 -92   -98   -95 -100 -112   -119    
B3LYPultrafine                                 -113  
B3PW91   -98 -104 -109 -98 -98 -111 -105   -101     -118 -101        
mPW1PW91   -101     -102 -112 -116 -97         -123 -105        
M06-2X     -89   -86                          
PBE1PBE         -101                          
HSEh1PBE   -100     -70   -68             -72        
TPSSh         -94   -94     -98       -98        
wB97X-D     -99   -103   -102   -100     -103 -102 -105     -105  
B97D3   -101     -67   -66   -95   -69 -94         -68  
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 daug-cc-pVTZ
Moller Plesset perturbation MP2   -30 -48 -37 -53 -60 -60 -46   -56   -60 -63 -56 -52 -68    
MP2=FULL   -29 -45 -36 -51 -58 -58 -55         -62   -47 -66 -50  
MP3             -96                      
MP3=FULL         -95   -98                      
MP4   -36     -53                          
B2PLYP         -77                 -85        
Configuration interaction CID   -95 -113 -95 -106     -103                    
CISD   -91 -108 -87 -102                          
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   -62 -71 -48 -76   -73 -71         -80 -93        
QCISD(T)         -60               -67 -60   -65    
Coupled Cluster CCD     -84 -65 -89   -82 -80         -88 -104   -111    
CCSD         -77                          
CCSD(T)         -62               -70 -63   -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 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 -206 -234 -96 -232 -98 -194     -182
density functional B3LYP -64 -122 -65 -121 -67 -101     -110
PBEPBE                 -77
Moller Plesset perturbation MP2 -63 -76 -63 -66 -66 -31     -54
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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