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Calculated Electron Affininty for PH2 (Phosphino radical)

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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.
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differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF   -0.201 -0.502 -0.039 -0.311 -0.314 0.097 0.070   -0.364   -0.168 -0.486 -0.248 0.093   0.071
density functional LSDA -4.642     1.450 1.343     1.859                  
BLYP   0.413 0.261 0.628 0.499 0.502 1.140 1.053         0.347 0.737      
B3LYP   0.644 0.467 0.838 0.685 0.687 1.236 1.181   0.680   0.947 0.534 0.886 1.265    
B3LYPultrafine                               1.267  
B3PW91   0.742 0.560 0.895 0.741 0.746 1.191 1.155   0.735     0.598 0.903      
mPW1PW91   0.735     0.724 0.729 1.172 1.126         0.579 0.874      
M06-2X     0.489   0.739                        
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   1.234   1.212     0.985 1.234 0.930   1.253  
B97D3   0.574     0.597   1.173   1.118   1.178 0.876   0.808   1.203  
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2   0.015 -0.077 0.243 0.166 0.195   0.616   0.523   0.471 0.180 0.750 1.075    
MP2=FULL   0.017     0.169 0.198 0.714 0.619         0.183        
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ 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 0.028 -0.272 0.117 -0.145 -0.284 -0.275     -0.198
density functional B3LYP 0.978 0.805 1.050 0.901 0.601 0.603     0.937
PBEPBE                 0.910
Moller Plesset perturbation MP2 0.294 0.353 0.451 0.525 -0.113 -0.052     0.808
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.