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 PO (Phosphorus monoxide)

Experimental Electron Affinity is 1.092 ± 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 AM1  
PM3  
composite G2 1.011
G3 1.089
G3B3 0.758
G4 1.011
CBS-Q 1.066

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 -6.884 -0.259 -0.192 0.311 0.266 0.273 0.823 0.480 0.480 0.217 0.605 0.203 0.433 0.593 0.900 0.780 0.754
density functional LSDA -5.194 0.557 0.557 1.463 1.004 1.004 1.759 1.359 1.359 0.989   0.891 1.292   1.812 1.754  
SVWN   0.865     1.004   1.759       1.454            
BLYP -5.818 0.148 -0.144 0.757 0.310 0.310 1.131 0.685 0.685 0.291   0.183 0.591        
B1B95 -5.403 0.110 0.110 1.046 0.493 0.493 1.141 0.771 0.771 0.464   0.407 0.699   1.200 1.120  
B3LYP -5.440 0.504 0.161 1.100 0.580 0.580 1.301 0.905 0.905 0.552 0.998 0.473 0.826 1.023 1.355 1.280 1.262
B3LYPultrafine         0.580                        
B3PW91 -5.319 0.653 0.302 1.207 0.685 0.685 1.323 0.961 0.961 0.656   0.602 0.910        
mPW1PW91 -5.299 0.675 0.310 1.229 0.690 0.690 1.323 0.958 0.958 0.659   0.609 0.906        
M06-2X     0.564   0.564                        
PBEPBE -5.641 0.392 0.090 0.970 0.517 0.517 1.269 0.843 0.843 0.502   0.410 0.772        
PBE1PBE         0.664                        
HSEh1PBE   0.627     0.656   1.308           0.875        
TPSSh         0.626   1.264     0.592     0.844        
wB97X-D     0.232   0.613       0.874       0.823     1.208  
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 -5.909 0.933 -0.449 0.490 0.239 0.239 0.912 0.427 0.427 0.267 0.661 0.017 0.518 0.795 1.025 1.044 1.051
MP2=FULL -7.280 0.935 -0.623 1.827 0.228 0.228 0.902 0.422 0.422 0.246   0.318 0.502 0.783     1.036
MP3         0.267                        
MP3=FULL         0.258                        
MP4   0.631     0.278       0.504       0.546        
B2PLYP         0.294               0.633        
Configuration interaction CID         0.231     0.404                  
CISD         0.226                        
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   -0.431 -0.571 0.302 0.034 0.034 0.788 0.276 0.276 0.333   -0.000 0.588        
QCISD(T)         -0.020                        
Coupled Cluster CCD   0.562 -0.459 1.271 0.241 0.241 0.876 0.420 0.420 0.370   0.103 0.620   1.274 1.099  
CCSD         0.066                        
CCSD(T)                         0.563        
CCSD(T)=FULL         0.001                        
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 0.632 0.576 0.655 0.606 0.394 0.413
density functional B3LYP 1.429 0.919 1.421 0.942 1.103 1.052
Moller Plesset perturbation MP2 2.171 0.747 2.105 0.733 1.553 1.661
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.