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Calculated Electron Affininty for PCl (phosphorus chloride)

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Please note! These calculated electron affinity energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Electron Affinities in eV
Methods with predefined basis sets
composite G4 1.169
CBS-Q 1.178

Electron Affinities in eV
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 cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF -6.932 0.578 -0.106 0.602 0.003 0.003 0.259 0.316   -0.098   0.080 -0.133 -0.030   0.260       0.186
density functional LSDA -4.077     1.717 1.352     1.817                        
BLYP   0.942 0.509 1.041 0.688 0.688 1.174 1.191         0.489 0.791            
B3LYP   1.240 0.739 1.311 0.898 0.899 1.299 1.341   0.816   1.067 0.716 0.963   1.291        
B3LYPultrafine                                 1.253      
B3PW91   1.295 0.781 1.320 0.903 0.903 1.215 1.265   0.815     0.744 0.931            
mPW1PW91   1.311     0.900 0.900 1.209 1.247         0.742 0.917            
M06-2X     0.736   0.931                              
PBE1PBE         0.841                              
HSEh1PBE   2.706     0.869   1.158             0.893            
TPSSh         0.860   1.171     0.772       0.885            
wB97X-D     0.826   0.933   1.251   1.297     1.053 1.251 0.949     1.188      
B97D3   1.061     0.725   1.132   1.152   1.050 0.899   0.798     1.092      
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 cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2   0.613 0.096 0.706 0.271 0.271 0.633 0.663   0.573   0.449 0.230 0.689 0.937 0.946   1.102    
MP2=FULL   0.617     0.270 0.270 0.632 0.663         0.231   0.931       0.652  
MP3=FULL         0.286   0.641                          
MP4         0.275                 0.761            
B2PLYP         0.638                 0.809            
Configuration interaction CID         0.229     0.590                        
CISD         0.213                              
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 cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.603     0.263 0.263 0.628 0.648 0.648       0.236              
QCISD(T)         0.257                              
Coupled Cluster CCD         0.295     0.673                        
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 cc-pV(T+d)Z daug-cc-pVTZ

Electron Affinities in eV
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 0.660 0.058 0.663 0.085 0.463 0.429     -0.026
density functional B3LYP 1.452 1.020 1.436 1.020 1.183 1.139     0.962
PBEPBE                 0.836
Moller Plesset perturbation MP2 0.755 0.463 0.812 0.527 0.452 0.463     0.703
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.