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III.D.10.

Calculated singlet - triplet Gaps for S2 (Sulfur 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 -56
G2MP2 -55
G2 -58
G3 -67
G3B3 -66
G4 -64
CBS-Q -69

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 -146 -130 -138 -132 -138 -138 -137 -137 -137 -144 -138 -140 -143 -143 -141 -143 -143
density functional LSDA -110 556 -89 -91 -88 -88 -87 -86 -86 -86   -88 -84   -86    
SVWN   -91     -96   -87                    
BLYP -112 -93 -92 -93 -92 -92 -90 -89 -89 -91   -92 -90        
B1B95 -102 493 -97 -102 -97 -99 -98 -99 -99 -97   -99 -95 -96 -97 -95 -95
B3LYP -115 -96 -97 -97 -97 -97 -96 -95 -95 -96 -95 -97 -95 -94 -95 -94 -94
B3LYPultrafine         -97                     -94  
B3PW91 -119 -100 -101 -101 -101 -101 -100 -99 -99 -101   -101 -100        
mPW1PW91 -121 -99 -104 -103 -101 -101 -100 -99 -102 -104   -101 -101        
M06-2X         -91                        
PBEPBE -117 -98 -97 -98 -97 -97 -95 -95 -95 -96   -97 -95   -95 -94  
PBE1PBE         -104                        
TPSSh         -102   -101           -101        
Moller Plesset perturbation MP2 -86 -73 -89 -75 -88 -88 -86 -85 -85 -82 -86 -87 -80   -83 -77  
MP2=FULL   -73     -87 -87 -86 -84 -84     -87 -79   -83 -77  
MP3         -86   -86                    
MP3=FULL         -86   -85                    
MP4         -79                        
B2PLYP         -93               -90        
Configuration interaction CID         -95     -93                  
CISD   -81     -96                        
Quadratic configuration interaction QCISD   -70     -82 -82 -81 -80 -80     -83 -82        
QCISD(T)         -75                        
Coupled Cluster CCD         -81     -79       -82          
CCSD         -82                        
CCSD(T)         -75             -76 -74   -75 -73  
CCSD(T)=FULL         -75                        

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -136 -143 -136 -143 -135 -131
density functional B3LYP -99 -99 -99 -99 -99 -96
Moller Plesset perturbation MP2 -78 -90 -77 -89 -78 -74
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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