National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for PH3 (Phosphine)

Experimental Ionization Energy is 9.869 ± 0.002 eV
Please note! These calculated ionizataion 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.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 9.869
G3 9.885
G4 9.897
CBS-Q 9.846

Ionization Energies 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 6.473 8.698 8.704 8.560 8.611 8.576 8.586 8.626 8.575 8.556 8.566 8.580 8.552 8.547 8.580 8.553 8.548
density functional LSDA 8.166 10.266 10.435 10.171 10.371 10.354 10.387 10.427 10.411 10.399   10.370 10.440   10.429    
SVWN   10.266     10.371   10.387       10.402            
BLYP 7.715 9.592 9.674 9.524 9.632 9.607 9.663 9.721 9.694 9.630   9.625 9.689        
B1B95 7.789 7.066 9.789 9.553 9.732 9.697 9.724 9.950 9.733 9.722   9.717 9.751   9.764 9.756  
B3LYP 7.832 9.752 9.840 9.664 9.784 9.757 9.796 9.848 9.816 9.777 9.802 9.772 9.818 9.819 9.826 9.824 9.822
B3LYPultrafine         9.783                     9.823  
B3PW91 7.811 9.745 9.844 9.624 9.761 9.738 9.758 9.794 9.763 9.754   9.749 9.773        
mPW1PW91 7.750 9.677 9.797 9.577 9.697 9.672 9.695 9.736 9.721 9.707   9.683 9.707        
M06-2X     9.732   9.732                        
PBEPBE 7.727 9.668 9.776 9.576 9.716 9.692 9.730 9.776 9.748 9.718   9.706 9.753        
PBE1PBE         9.695                        
HSEh1PBE   9.662     9.693   9.690           9.704        
TPSSh         9.692   9.687     9.673     9.691        
wB97X-D     9.869   9.770       9.770       9.781     9.784  
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 6.616 9.008 9.258 8.912 9.194 9.258 9.277 9.232 9.343 9.529 9.369 9.402 9.632   9.526 9.676  
MP2=FULL 6.615 9.013     9.204 9.268 9.287 9.243 9.355 9.555   9.407 9.654     9.728  
MP3         9.259                        
MP3=FULL         9.264   9.348                    
MP4   9.062     9.289               9.755        
B2PLYP         9.536               9.698        
Configuration interaction CID         9.201     9.229                  
CISD         9.203                        
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   9.053 51.201   9.273 9.327 9.345 9.306 9.402 9.590   9.467 9.676        
QCISD(T)         9.289             9.495 9.740        
Coupled Cluster CCD   9.048     9.268 9.324 9.341 9.298       9.464 9.674        
CCSD         9.269                        
CCSD(T)         9.288             9.495 9.739        
CCSD(T)=FULL         9.293                        
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

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 8.514 8.554 8.581 8.610 8.632 8.627
density functional B3LYP 9.646 9.753 9.705 9.816 9.717 9.705
Moller Plesset perturbation MP2 8.852 9.245 8.938 9.332 8.940 8.944
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.