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III.D.10.

Calculated singlet - triplet Gaps for Se2 (Selenium 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 PM6  
composite G1 -48
G2MP2 -49
G2 -51
G3B3 -59
G4 -56
CBS-Q -63

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 -134 -120 -131 -121 -130 -130 -129 -128 -128 -132 -127 -128 -130 -130 -129   -130
density functional LSDA -98     -83 -80 -80 -79 -77 -77 -78     -75   -77    
SVWN   -84     -127   -79                    
BLYP -100 -85 -85 -85 -84 -84 -81 -80 -80 -82   -82 -78        
B1B95 -103 1105 -90 -89   -89 -0 -86 -86 -86   -87 -67   -68    
B3LYP -103 -88 -90 -88 -89 -89 -87 -85 -85 -87 -85 -87 -84 -83 -85 -83 -83
B3LYPultrafine                               -83  
B3PW91 -106 -92 -94 -92 -93 -93 -91 -90 -90 -92   -91 -89        
mPW1PW91 -108 -94 -97 -94 -96 -96 -94 -93 -93 -95   -94 -92        
M06-2X         -83                        
PBEPBE -104 -90 -90 -90 -89 -89 -87     -88   -87 -85   -86 -84  
PBE1PBE         -96                        
TPSSh         -93   -91           -89        
Moller Plesset perturbation MP2   -71 -82 -72 -80 -80 -79 -77 -77 -76 -77 -80     -76    
MP2=FULL   -71 -82 -72 -80 -80 -78 -76 -76 -76   -79     -76    
MP3             -79                    
MP3=FULL         -79   -78                    
MP4   -65     -72       -70                
B2PLYP         -85               -80        
Configuration interaction CID         -89                        
CISD         -90                        
Quadratic configuration interaction QCISD   -63 -77 -65 -76 -76   -74 -74 -76   -75 -74        
Coupled Cluster CCD   -63 -76 -66 -75 -75   -73 -73 -74   -74          
CCSD         -76                        
CCSD(T)         -69             -67 -66   -67    

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         -122 -123
density functional B3LYP -90   -90   -90 -90
Moller Plesset perturbation MP2 -72   -72   -71 -72
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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