return to home page

III.D.6.a. (XVII.D.)

Calculated Electron Affininty for PH2 (Phosphino radical)

Experimental Electron Affinity is 0.96 ± 0.11 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 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                    
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                        
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                        
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        
HSEh1PBE         0.678                        
Moller Plesset perturbation MP2FC -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  
MP2FU   0.017     0.169 0.198 0.714 0.619 0.682     0.183          
MP3         0.162                        
MP4   0.014     0.168               0.782        
B2PLYP         0.457   0.998                    
Configuration interaction CID         0.087     0.512                  
CISD         0.083                        
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        
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 MP2FC 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.