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Calculated singlet - triplet Gaps for PS- (phosphorus monosulfide anion)

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 -57
G3 -64
G3B3 -64
G4 -62
CBS-Q -68

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 -176 -144 -143 -142 -141 -141 -133 -133 -133 -143   -138 -144 -141 -138 -135 -134 -134 -134
density functional LSDA -114 -86 -86 -86 -83 -83 -74 -75 -75 -80     -84 -77   -73 -70    
BLYP -118 -90 -89 -88 -86 -86 -76 -78 -78 -85     -88 -82          
B1B95 -123   -94 -93 -91 -91 -83 -84 -84 -89     -93 -87 -84 -82 -79 -79  
B3LYP -122 -94 -94 -92 -91 -91 -82 -83 -83 -90   -87 -93 -88 -84 -81 -79 -79  
B3LYPultrafine         -91                       -79    
B3PW91 -127 -99 -99 -98 -97 -97 -89 -90 -90 -96     -99 -94          
mPW1PW91 -130 -102 -102 -101 -100 -100 -92 -93 -93 -100     -102 -98          
M06-2X     -91   -85                            
PBEPBE -124 -96 -95 -95 -93 -93 -83 -85 -85 -92     -95 -90 -87     -81  
PBE1PBE         -101                            
TPSSh         -98   -90     -97       -95          
wB97X-D     -92   -91   -84   -84     -88 -84 -88     -81    
B97D3   -98     -94   -83   -84   -81 -89   -91     -81    
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 -120 -90 -97 -89 -94 -94 -84 -85 -85 -86   -89 -94 -83   -80 -73    
MP2=FULL -120 -89 -96 -88 -93 -93 -83 -84 -84 -85     -94 -82          
MP3         -93   -93                        
MP3=FULL         -93                            
MP4   -81     -86       -77                    
B2PLYP         -91                 -86          
Configuration interaction CID   -100 -104 -99 -102     -95                      
CISD   -100 -105 -99 -103     -95                      
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   -94 -93 -93 -91 -91 -84 -84 -84 -86     -92 -84          
QCISD(T)         -85               -85 -77   -76 -70    
Coupled Cluster CCD   -92 -92 -91 -90 -90 -82 -83 -83 -83     -91 -81   -80 -74    
CCSD         -92                            
CCSD(T)                         -85 -77   -76 -70    
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 -142 -142 -143 -142 -147 -144     -140
density functional B3LYP -91 -90 -91 -90 -95 -93     -86
PBEPBE                 -88
Moller Plesset perturbation MP2 -88 -92 -88 -91 -93 -89     -82
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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