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III.D.10.

Calculated singlet - triplet Gaps for PCl (phosphorus chloride)

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 -91
G2MP2 -93
G2 -92
G3 -98
G3B3 -99
G4 -96
CBS-Q -98

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 -381 -185 -185 -185 -185 -185 -184 -183 -183 -183 -184 -186 -182 -181 -183 -180 -180
density functional LSDA -158 476 -112 -118 -111 -111 -110 -108 -108 -106   -111 -104   -108    
SVWN   -118     -132   -110                    
BLYP   -120 -117 -120 -116 -116 -114 -112 -112 -113   -116 -111        
B1B95 -170 402 -124 -129 -124 -124 -122 -121 -121 -119   -123 -118   -121    
B3LYP -167 -126 -123 -126 -123 -123 -121 -119 -119 -119 -120 -123 -117 -116 -119 -116 -116
B3LYPultrafine         -123                     -116  
B3PW91   -135 -132 -136 -132 -132 -131 -130 -130 -129   -132 -127        
mPW1PW91 -318 -136 -136 -140 -133 -133 -132 -131 -134 -133   -134 -129        
M06-2X         -118                        
PBEPBE   -131 -126 -131 -127 -127 -125 -124 -124 -123   -127 -122   -123 -121  
PBE1PBE         -137                        
TPSSh         -133   -132           -129        
Moller Plesset perturbation MP2   -149 -143 -150 -143 -143 -142 -140 -140 -128 -140 -141 -125   -136 -122  
MP2=FULL   -149     -143 -143 -141 -139 -139     -141     -135    
MP3         -140   -140                    
MP3=FULL         -139   -138                    
MP4         -133                        
B2PLYP         -128               -119        
Configuration interaction CID         -147     -144                  
CISD   -146     -147                        
Quadratic configuration interaction QCISD   -135     -131 -131 -130 -129 -129     -129          
QCISD(T)         -123                        
Coupled Cluster CCD         -130     -128       -128          
CCSD         -132                        
CCSD(T)         -123             -121 -108   -118 -105  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -189 -189 -189 -190 -190 -185
density functional B3LYP -127 -124 -127 -124 -129 -125
Moller Plesset perturbation MP2 -153 -145 -152 -143 -154 -149
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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