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 PH2 (Phosphino radical)

Experimental Electron Affinity is 1.271 ± 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 1.267
CBS-Q 1.300

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 -6.220 -0.201 -0.502 -0.039 -0.311 -0.314 0.097 0.070 0.076 -0.364 -0.168 -0.486 -0.248 -0.083 0.093 0.070 0.065
ROHF   -0.154 -0.388   -0.196 -0.201 0.209 0.182       -0.362 -0.099        
density functional LSDA -4.642 1.249 1.120 1.450 1.343 1.351 1.899 1.859 1.885 1.362   1.200 1.594   1.937    
SVWN   1.249     1.343   1.899       1.639            
BLYP -5.255 0.413 0.261 0.628 0.498 0.502 1.140 1.053 1.072 0.498   0.347 0.737        
B1B95 -5.036 2.914 0.453 0.785 0.640 0.650 1.129 1.076 1.093 0.650   0.510 0.804   1.150    
B3LYP -5.050 0.644 0.467 0.838 0.685 0.687 1.236 1.181 1.199 0.680 0.947 0.534 0.886 1.072 1.265 1.267 1.264
B3LYPultrafine         0.685                     1.267  
B3PW91 -5.022 0.742 0.560 0.895 0.741 0.746 1.191 1.155 1.174 0.735   0.598 0.903        
mPW1PW91 -5.066 0.735 0.527 0.867 0.724 0.729 1.172 1.126 1.126 0.696   0.579 0.874        
M06-2X     0.739   0.739                        
PBEPBE -5.184 0.613 0.460 0.798 0.670 0.676 1.223 1.144 1.165 0.669   0.521 0.864        
PBE1PBE         0.691                        
HSEh1PBE   0.676     0.678   1.145           0.835        
TPSSh         0.688   1.136     0.672     0.829        
wB97X-D     0.599   0.776       1.212       0.930     1.253  
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 -6.247 0.015 -0.077 0.243 0.166 0.195 0.712 0.616 0.679 0.523 0.471 0.180 0.750   1.075 1.211  
MP2=FULL   0.017     0.169 0.198 0.714 0.619 0.682     0.183          
MP3         0.162                        
MP3=FULL         0.161   0.694                    
MP4   0.014     0.168               0.782        
B2PLYP         0.457               0.775        
Configuration interaction CID         0.087     0.512                  
CISD         0.083                        
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   -0.002     0.135 0.163 0.669 0.573 0.627     0.137 0.691        
QCISD(T)         0.147             0.151 0.749        
Coupled Cluster CCD   -0.001     0.139 0.167 0.667 0.573       0.142 0.701        
CCSD         0.133                        
CCSD(T)                       0.150 0.749        
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 0.028 -0.272 0.117 -0.145 -0.284 -0.275
density functional B3LYP 0.978 0.805 1.050 0.901 0.601 0.603
Moller Plesset perturbation MP2 0.294 0.353 0.451 0.525 -0.113 -0.052
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.