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III.D.10.

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

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 -56
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -176 -144 -143 -142 -141 -141 -133 -133 -133 -143 -138 -144 -141 -138 -135 -134 -134
density functional LSDA -114 -86 -86 -86 -83 -83 -74 -75 -75 -80   -84 -77   -73 -70  
SVWN   -88     -91   -74                    
BLYP -118 -90 -89 -88 -86 -86 -76 -78 -78 -85   -88 -82        
B1B95 -123 -94 -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         -85                        
PBEPBE -124 -96 -95 -95 -93 -93 -83 -85 -85 -92   -95 -90 -87     -81
PBE1PBE         -101                        
TPSSh         -98   -90           -95        
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                  
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  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -142 -142 -143 -142 -147 -144
density functional B3LYP -91 -90 -91 -90 -95 -93
Moller Plesset perturbation MP2 -88 -92 -88 -91 -93 -89
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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