National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

Calculated Ionization Energy for PH2 (Phosphino radical)

Experimental Ionization Energy is 9.824 ± 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 PM3  
PM6  
composite G4 9.816
CBS-Q 9.782

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 6.865 9.574 9.408 9.507 9.348 9.333 9.342 9.335 9.306 9.330 9.313 9.326 9.333 9.332 9.338 9.337 9.334
ROHF   9.526 9.293   9.234 9.220 9.230 9.222       9.202 9.184        
density functional LSDA 7.933 10.580 10.450 10.533 10.409 10.407 10.439 10.431 10.430 10.393   10.393 10.438   10.436    
SVWN   10.580     10.409   10.439       10.428            
BLYP 7.392 9.861 9.731 9.836 9.711 9.705 9.755 9.755 9.746 9.690   9.688 9.739        
B1B95 7.584 7.395 9.856 9.958 9.826 9.811 9.838 9.829 9.816 9.793   9.797 9.821   9.834    
B3LYP 7.605 10.088 9.948 10.051 9.916 9.908 9.943 9.939 9.926 9.891 9.923 9.893 9.927 9.926 9.936 9.933 9.929
B3LYPultrafine         9.916                     9.934  
B3PW91 7.727 10.220 10.084 10.156 10.029 10.022 10.041 10.029 10.015 10.009   10.009 10.028        
mPW1PW91 7.722 10.199 10.081 10.158 10.012 10.005 10.026 10.018 10.020 10.010   9.990 10.011        
M06-2X     9.814   9.814                        
PBEPBE 7.581 10.101 9.978 10.063 9.949 9.943 9.978 9.974 9.963 9.932   9.925 9.964        
PBE1PBE         10.013                        
HSEh1PBE   10.181     10.002   10.015           9.999        
TPSSh         10.012   10.023     9.989     10.006        
wB97X-D     9.956   9.889   9.903   9.879   9.878 9.903 9.878     9.880  
B97D3   10.021     9.864       9.884             9.892  
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 6.646 9.572 9.539 9.529 9.502 9.528 9.544 9.504 9.545 9.701 9.581 9.614 9.764   9.707 9.795  
MP2=FULL   9.569     9.497 9.524 9.539 9.501 9.543     9.612          
MP3         9.472                        
MP3=FULL         9.466   9.509                    
MP4   9.501     9.452               9.767        
B2PLYP         9.715               9.809        
Configuration interaction CID         9.421     9.418                  
CISD         9.419                        
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   9.473     9.416 9.436 9.452 9.417 9.450     9.527 9.704        
QCISD(T)         9.420             9.536 9.740        
Coupled Cluster CCD   9.478     9.418 9.441 9.456 9.417       9.526 9.690        
CCSD         9.413                        
CCSD(T)                       9.535 9.739        
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 9.576 9.374 9.502 9.346 9.643 9.522
density functional B3LYP 10.097 9.923 10.023 9.885 10.116 10.050
Moller Plesset perturbation MP2 9.550 9.580 9.502 9.568 9.590 9.522
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.