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Calculated singlet - triplet Gaps for Se2 (Selenium 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
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) 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 -134 -120 -131 -121 -130 -130 -129 -128 -128 -132   -127 -128 -130 -130 -129   -130 -130
density functional LSDA -98     -83 -80 -80 -79 -77 -77 -78       -75   -77      
BLYP -100 -85 -85 -85 -84 -84 -81 -80 -80 -82     -82 -78          
B1B95 -103   -90 -89   -89 0 -86 -86 -86     -87 -67   -68      
B3LYP -103 -88 -90 -88 -89 -89 -87 -85 -85 -87   -85 -87 -84   -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     -88   -83                            
PBEPBE -104 -90 -90 -90 -89 -89 -87     -88     -87 -85   -86      
PBE1PBE         -96                            
TPSSh         -93   -91     -92       -89          
wB97X-D     -93   -93   -92   -89     -88 -92 -88     -87    
B97D3   -97     -93   -91   -90   -89 -90   -90     -89    
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   -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                            
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   -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      
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         -122 -123     -130
density functional B3LYP -90   -90   -90 -90     -84
PBEPBE                 -85
Moller Plesset perturbation MP2 -72   -72   -71 -72     -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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