return to home page Computational Chemistry Comparison and Benchmark DataBase Release 21 (August 2020) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Excited State > Singlet triplet gap

Calculated singlet - triplet Gaps for S2 (Sulfur 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 -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) 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 -146 -130 -138 -132 -138 -138 -137 -137 -137 -144   -138 -140 -143 -143 -141 -143 -143 -143
density functional LSDA -110 556 -89 -91 -88 -88 -87 -86 -86 -86     -88 -84   -86      
BLYP -112 -93 -92 -93 -92 -92 -90 -89 -89 -91     -92 -90          
B1B95 -102   -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     -94   -91                            
PBEPBE -117 -98 -97 -98 -97 -97 -95 -95 -95 -96     -97 -95   -95 -95    
PBE1PBE         -104                            
TPSSh         -102   -101     -102       -101          
wB97X-D     -94   -96   -95   -94     -95 -207 -94     -93    
B97D3   -102     -101   -99   -99   -98 -99   -99     -98    
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 -86 -73 -89 -75 -88 -88 -86 -85 -85 -82   -86 -87 -80   -83 -77    
MP2=FULL -86 -73 -88 -75 -87 -87 -86 -84 -84 -81     -87 -79   -83 -77    
MP3         -86   -86                        
MP3=FULL         -86   -85                        
MP4   -70     -79       -76                    
B2PLYP         -93                 -90          
Configuration interaction CID   -82 -95 -83 -95     -93                      
CISD   -81 -96 -83 -96     -94                      
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   -70 -82 -73 -82 -82 -81 -80 -80 -83     -83 -82          
QCISD(T)         -75               -76 -74   -76 -73    
Coupled Cluster CCD   -71 -81 -73 -81 -81 -80 -79 -79 -80     -82 -79   -81 -77    
CCSD         -82                            
CCSD(T)         -75               -76 -74 -72 -75 -73    
CCSD(T)=FULL         -75                   -72        
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 -136 -143 -136 -143 -135 -131     -144
density functional B3LYP -99 -99 -99 -99 -99 -96     -95
PBEPBE                 -95
Moller Plesset perturbation MP2 -78 -90 -77 -89 -78 -74     -80
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.
Browse
PreviousNext