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Calculated Electron Affininty for PH (phosphorus monohydride)

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Experimental Electron Affinity is 1.028 ± 0.01 eV
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.
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
composite G2 0.971
G3 0.995
G3B3 0.993
G4 0.986
CBS-Q 1.015

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 daug-cc-pVTZ
hartree fock HF -7.592 -0.704 -0.854 -0.501 -0.631 -0.633 -0.194 -0.215 -0.210 -0.615   -0.480 -0.830 -0.517 -0.324 -0.170 -0.157 -0.161 -0.154
density functional LSDA -5.759     1.139 1.090     1.648                      
BLYP -6.406 0.125 0.048 0.367 0.307 0.309 0.986 0.899 0.909 0.333     0.098 0.541          
B1B95 -6.341   0.122 0.430 0.356 0.404 0.879 0.837 0.845 0.375     0.171 0.518   0.906 0.920    
B3LYP -6.215 0.330 0.239 0.554 0.481 0.482 1.065 1.014 1.023 0.503   0.733 0.279 0.682 0.896 1.091 1.113 1.110  
B3LYPultrafine         0.480                       1.112    
B3PW91 -6.185 0.396 0.300 0.578 0.504 0.506 0.983 0.955 0.966 0.527     0.320 0.674          
mPW1PW91 -6.232 0.362 0.261 0.541 0.463 0.465 0.938 0.900 0.910 0.485     0.279 0.624          
M06-2X     0.180   0.470                            
PBEPBE -6.327 0.286 0.204 0.494 0.434 0.437 1.018 0.942 0.953 0.460     0.236 0.627          
PBE1PBE         0.443                            
HSEh1PBE   0.321     0.434   0.929             0.601          
TPSSh         0.448   0.921     0.463       0.604          
wB97X-D     0.349   0.544   1.034   1.009     0.750 0.564 0.705     1.072    
B97D3   0.242     0.356   0.949   0.879   0.968 0.621   0.570     1.005    
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 -7.600 -0.480 -0.488 -0.218 -0.225 -0.209 0.340 0.271 0.303 0.185   0.058 -0.268 0.370 0.695 0.690 0.869 0.933  
MP2=FULL -7.608 -0.476 -0.485 -0.215 -0.222 -0.207 0.342 0.274 0.307 0.190     -0.265 0.372 0.697     0.936  
MP3         -0.223                            
MP3=FULL         -0.223                            
MP4   -0.458     -0.221       0.312         0.436          
B2PLYP         0.195                 0.518          
Configuration interaction CID   -0.478 -0.545 -0.206 -0.279     0.200                      
CISD   -0.481 -0.551 -0.210 -0.288     0.195                      
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   -0.466 -0.517 -0.188 -0.247 -0.233 0.329 0.246 0.275 0.187     -0.296 0.367          
QCISD(T)         -0.237               -0.288 0.413   0.722 0.921    
Coupled Cluster CCD   -0.463 -0.512 -0.184 -0.238 -0.223 0.326 0.251 0.281 0.196     -0.288 0.376   0.666 0.846    
CCSD         -0.249                            
CCSD(T)                         -0.288 0.413   0.721 0.921    
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 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 -0.400 -0.531 -0.323 -0.435 -0.805 -0.778     -0.457
density functional B3LYP 0.729 0.651 0.779 0.712 0.277 0.284     0.743
PBEPBE                 0.684
Moller Plesset perturbation MP2 -0.134 0.013 0.004 0.142 -0.632 -0.550     0.438
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.