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III.D.10.

Calculated singlet - triplet Gaps for PF (phosphorus monofluoride)

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 -101
G2MP2 -104
G2 -102
G3 -109
G3B3 -109
G4 -105
CBS-Q -108

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 -456 -183 -189 -188 -192 -192 -193 -190 -190 -193 -192 -194 -193 -191 -192 -191 -191
density functional LSDA -145 155 -118 -123 -120 -120 -120 -117 -117 -118   -121 -117   -120    
SVWN   -120     -128   -120                    
BLYP   -120 -121 -124 -123 -123 -123 -119 -119 -123   -124 -122        
B1B95 -157 119 -128 -133 -127 -131 -131 -129 -129 -130   -132 -125   -126    
B3LYP -155 -125 -127 -130 -129 -129 -130 -126 -126 -129 -129 -131 -128 -127 -129 -127 -127
B3LYPultrafine         -129                     -127  
B3PW91   -135 -137 -140 -140 -140 -141 -138 -138 -140   -141 -140        
mPW1PW91 -359 -136 -141 -144 -142 -142 -143 -140 -143 -145   -143 -142        
M06-2X         -122                        
PBEPBE   -131 -131 -136 -135 -135 -136 -133 -133 -135   -136 -135   -136 -134  
PBE1PBE         -145                        
TPSSh         -141   -142           -141        
Moller Plesset perturbation MP2   -147 -146 -153 -150 -150 -151 -146 -146 -138 -148 -150 -137 -132 -146 -134  
MP2=FULL   -147     -149 -149 -150 -146 -146     -149   -130 -146    
MP3         -146   -146                    
MP3=FULL         -146   -146                    
MP4         -138                        
B2PLYP         -135               -130        
Configuration interaction CID         -153     -151                  
CISD   -146     -153                        
Quadratic configuration interaction QCISD   -135     -136 -136 -137 -134 -134     -135 -123        
QCISD(T)         -129                        
Coupled Cluster CCD         -135     -132       -133          
CCSD         -137                        
CCSD(T)         -128             -126 -114   -124 -112  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -194 -198 -194 -198 -194 -189
density functional B3LYP -134 -133 -134 -133 -135 -131
Moller Plesset perturbation MP2 -160 -154 -159 -153 -160 -155
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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