National Institute of Standards and Technology
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 PH (phosphorus monohydride)

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
semi-empirical PM3  
PM6  
composite G4 0.985
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -7.592   -0.854 -0.501 1.416 -0.633 -0.194 -0.215 -0.211 -0.615 1.545 -0.830 -0.517 -0.324 -0.169 -0.158 -0.161
density functional LSDA -5.759 3.232 0.842 1.139 1.090 1.093 1.682 1.648 1.662 1.121   0.888 1.328   1.711    
SVWN   2.360         3.045       2.726            
BLYP   0.124 0.047 0.367 1.722 0.308 0.985 0.898 0.908 0.332   0.097 0.540        
B1B95 -6.253 2.293 0.141 0.433 0.355 0.365 0.886 0.837 0.846 0.386   0.181 0.517   0.905    
B3LYP -6.215 0.329 0.239 0.553 0.480 0.482 1.065 1.013 1.023 0.503 2.140 0.279 0.682 0.895 1.090 1.113 1.110
B3LYPultrafine         0.480                     1.113  
B3PW91   0.396 0.299 0.577 0.504 0.506 0.983 0.955 0.965 0.526   0.319 0.674        
mPW1PW91 -6.626 0.379 0.261 0.541 0.481 0.483 0.956 0.917 0.910 0.485   0.296 0.642        
M06-2X     1.859   1.859                        
PBEPBE   0.286 0.203 0.494 0.433 0.436 1.017 0.941 0.952 0.459   0.236 0.626        
PBE1PBE         2.081                        
HSEh1PBE   1.948     2.068   2.530           2.183        
TPSSh         2.071   2.515     2.069     2.183        
wB97X-D     1.764   1.969       2.383       2.073     2.423  
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
Moller Plesset perturbation MP2   -0.480 -0.488 -0.218 1.505 -0.210 0.339 1.948 0.303 0.184 1.737 -0.268 0.370 0.695 0.690 0.869 0.934
MP2=FULL   -0.476     -0.222 -0.207 0.342 0.274 0.306     -0.265   0.697      
MP3         -0.223                        
MP3=FULL         1.432                        
MP4   -0.458     -0.221               0.584        
B2PLYP         1.718               1.941        
Configuration interaction CID         -0.278     0.200                  
CISD         -0.287                        
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
Quadratic configuration interaction QCISD   -0.466     -0.247 -0.233 0.329 0.246 0.275     -0.296 0.368        
QCISD(T)         -0.237             -0.288 0.413        
Coupled Cluster CCD   -0.463     -0.238 -0.223 0.326 0.251       -0.288 0.376        
CCSD         -0.249                        
CCSD(T)                       -0.288 0.413        
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

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 -0.400 -0.531 -0.323 -0.435 -0.804 -0.778
density functional B3LYP 0.729 0.651 0.779 0.712 0.277 0.284
Moller Plesset perturbation MP2 -0.134 0.013 0.004 0.142 -0.632 -0.550
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.