National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for PO2 (Phosphorus dioxide)

Experimental Electron Affinity is 3.42 ± 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 G2 3.475
G4 3.490

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
hartree fock HF -4.088 1.863 1.739 2.744 2.177 2.177 2.680 2.298 2.298 2.039 2.464 2.026 2.281 2.430 2.654 2.572
density functional LSDA -3.152 6.905 2.503 3.491 3.133 3.133 3.884 3.374 3.374 3.088   2.923 3.445   3.862  
SVWN                     3.612          
BLYP -3.903 1.711 1.669 2.633 2.333 2.333 3.178 2.584 2.584 2.290   2.103 2.651      
B1B95 -3.469 6.343 2.032 2.982 2.730 2.594 3.254 2.779 2.779 2.532   2.417 2.959   3.382  
B3LYP -3.508 2.137 2.084 3.048 2.694 2.694 3.432 2.908 2.908 2.635 3.143 2.486 2.965   3.407 3.372
B3LYPultrafine         2.694                     3.372
B3PW91 -3.411 2.243 2.158 3.105 2.712 2.712 3.350 2.902 2.902 2.634   2.533 2.939      
mPW1PW91 -3.474 2.302 2.172 3.123 2.748 2.748 3.384 2.931 2.896 2.630   2.570 2.956      
M06-2X     2.885                          
PBEPBE -3.753 1.918 1.844 2.798 2.452 2.452 3.215 2.671 2.671 2.393   2.248 2.717      
PBE1PBE         2.674                      
TPSSh         2.568   3.228     2.488     2.794      
wB97X-D     2.239   2.784   3.434   2.963   3.167 3.434 2.997     3.348
B97D3   1.957     2.453       2.667             3.118
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
Moller Plesset perturbation MP2 -4.478 1.837 1.637 2.906 2.424 2.424 3.188 2.509 2.509 2.583 2.829 2.200 2.883   3.343  
MP2=FULL   1.838 1.640 2.906 2.429 2.429 3.192 2.517 2.517     2.201 2.883   3.341  
MP3         2.559                      
MP3=FULL         2.563                      
MP4         2.376                      
B2PLYP                         2.855      
Configuration interaction CID   1.872 1.760   2.459     2.550                
CISD   1.757 1.701   2.417     2.512                
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
Quadratic configuration interaction QCISD   1.523 1.568   2.428 2.428 3.147 2.532       2.204        
QCISD(T)         2.373                      
Coupled Cluster CCD   1.847 1.772 2.900 2.547 2.547 3.237 2.640       2.343        
CCSD         2.468                      
CCSD(T)         2.032               2.885      
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

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 3.098 2.463 3.058 2.454 2.915 2.942
density functional B3LYP 3.457 3.028 3.436 3.050 3.204 3.217
Moller Plesset perturbation MP2 3.402 2.823 3.440 2.869 3.064 3.122
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.