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Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for PCl (phosphorus chloride)

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
semi-empirical PM3  
PM6  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF -6.932 0.578 -0.106 0.602 0.003 0.003 0.259 0.316 0.316 -0.098 0.080 -0.133 -0.030 0.075 0.260 0.187 0.166 -0.056
density functional LSDA -4.077 7.263 1.178 1.717 1.352 1.352 1.761 1.817 1.817 1.285   1.159 1.461   1.763      
SVWN   1.636         1.761       1.548              
BLYP   0.942 0.509 1.041 0.688 0.688 1.174 1.191 1.191 0.617   0.489 0.791          
B1B95 -4.205 6.083 0.639 1.182 0.749 0.755 1.091 1.115 1.115 0.674   0.595 0.769   1.080      
B3LYP -4.371 1.240 0.739 1.311 0.898 0.899 1.299 1.341 1.341 0.816 1.067 0.716 0.963 1.096 1.291 1.253 1.233 0.938
B3LYPultrafine         0.898                     1.253    
B3PW91   1.295 0.781 1.320 0.903 0.903 1.215 1.265 1.265 0.815   0.744 0.931          
mPW1PW91 -5.775 1.311 0.751 1.300 0.900 0.900 1.209 1.247 1.218 0.779   0.742 0.917          
M06-2X     0.931   0.931                          
PBEPBE   1.082 0.628 1.143 0.779 0.779 1.184 1.201 1.201 0.702   0.596 0.835          
PBE1PBE         0.841                          
HSEh1PBE   2.706     0.869   2.558           0.893          
TPSSh         0.860   1.171     0.772     0.885          
wB97X-D     0.826   0.933       1.297       0.949     1.188    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2   0.613 0.096 0.706 0.271 0.271 0.633 0.663 0.663 0.573 0.449 0.230 0.689 0.937 0.946 1.052 1.102  
MP2=FULL   0.617     0.270 0.270 0.632 0.663 0.663     0.231   0.931       0.652
MP3         0.289                          
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
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       0.266            
CCSD         0.267                          
CCSD(T)                       0.224 0.740   0.983 1.113    
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 cc-pV(T+d)Z

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.660 0.058 0.663 0.085 0.463 0.429
density functional B3LYP 1.452 1.020 1.436 1.020 1.183 1.139
Moller Plesset perturbation MP2 0.755 0.463 0.812 0.527 0.452 0.463
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.