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III.D.10.

Calculated singlet - triplet Gaps for Si2 (Silicon diatomic)

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 AM1  
PM3  
PM6  
composite G1 -50
G2MP2 -48
G2 -51
G3 -53
G3B3 -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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -117 -192 -215 -203 -174 -174 -174 -172 -172 -182 -176 -181 -236 -236 -242 -184 -184
density functional LSDA -86 322 -59 -70 -65 -65 -66 -59 -59 -67   -72 -67   -76    
SVWN   -69     -98   -67                    
BLYP -87 -83 -86 -87 -83 -91 -92 -84 -80 -94   -97 -93        
B1B95 -91 258 -86 -94 -90 -92 -93 -87 -87 -86   -99 -84   -102    
B3LYP -88 -94 -102 -107 -108 -95 -95 -92 -102 -98 -95 -100 -112 -111 -119 -113 -97
B3LYPultrafine         -108                        
B3PW91 -95 -98 -104 -109 -98 -98 -111 -105 -95 -101   -118 -101        
mPW1PW91 -207 -101 -109 -113 -102 -112 -116 -97 -100 -120   -123 -105        
M06-2X         -86                        
PBEPBE -96 -85 -83 -89 -85 -89 -84 -84 -82 -93   -96 -87   -100 -94  
HSEh1PBE         -70                        
Moller Plesset perturbation MP2FC -71 -30 -48 -37 -53 -60 -60 -56 -56 -56 -60 -63 -56 -52 -68 -54  
MP2FU   -29 -45 -36 -51 -58 -58 -55 -55     -62 -51 -47 -66    
MP3         -96                        
MP4   -36     -53                        
B2PLYP         -77   -77                    
Configuration interaction CID   -95 -113 -95 -106     -103                  
CISD   -91 -108 -87 -102                        
Quadratic configuration interaction QCISD   -62 -71 -48 -76   -73 -71 -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    
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -206 -234 -96 -232 -98 -194
density functional B3LYP -64 -122 -65 -121 -67 -101
Moller Plesset perturbation MP2FC -63 -76 -63 -66 -66 -31
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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