National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IIExperimental data
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XVEntropy data
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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 PN (Phosphorus mononitride)

Experimental Ionization Energy is 11.88 ± 0.01 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
composite G4 11.985
CBS-Q 11.699

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 7.986 10.998 9.748 11.149 10.105 10.105 10.153 10.115   10.069 10.027 10.010 10.063 10.100 10.102 10.088 10.106
density functional LSDA 9.893 9.201 12.212 12.501 12.422 12.422 12.546 12.476 12.476 12.349   12.377 12.461   12.552    
SVWN   12.351     12.422   12.546       12.530            
BLYP 9.042 11.483 11.366 11.642 11.577 11.577   11.626 11.626 11.511   11.515 11.612        
B1B95 9.657 8.686 11.540 11.835 11.673 11.740 11.838 11.760 11.760 11.653   11.701 11.645   11.773    
B3LYP 9.540 11.746 11.607 11.896 11.823 11.823 11.945 11.860 11.860 11.743 11.911 11.774 11.833 11.844 11.953 11.873 11.857
B3LYPultrafine         11.823                     11.873  
B3PW91 9.670 11.815 11.665 11.935 11.851 11.851 11.940 11.878 11.878 11.757   11.814 11.829        
mPW1PW91 9.617 11.754 11.626 11.904 11.794 11.794 11.887 11.821 11.846 11.722   11.754 11.765        
M06-2X     11.887   11.887                        
PBEPBE 9.236 11.667 11.533 11.809 11.723 11.723 11.845 11.757 11.757 11.648     11.728        
PBE1PBE         11.793                        
HSEh1PBE   11.736     11.774   11.868           11.752        
TPSSh         11.740   11.830     11.641     11.716        
wB97X-D     11.709   11.888       11.905       11.846     11.875  
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 9.927 11.574 12.385 11.782 12.274 12.274 12.396 12.331 12.331 12.911 12.972 12.243 13.053 13.128 12.490 13.156 13.172
MP2=FULL   11.571     12.273 12.273 12.394 12.332 12.332 12.894   12.245 13.030 13.102      
MP3         12.024                        
MP3=FULL         12.019                        
MP4         12.448               12.799        
B2PLYP         11.890               11.964        
Configuration interaction CID         11.934     11.998                  
CISD         11.774                        
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   10.753     11.360 11.360 11.465 11.370 11.370 11.572   11.378 11.641        
Coupled Cluster CCD         11.979     12.039       11.946          
CCSD(T)                         11.813        
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 11.290 10.054 8.793 9.971 11.060 11.173
density functional B3LYP 11.909 11.812 12.059 11.761 12.238 11.885
Moller Plesset perturbation MP2 11.805 12.355 13.381 12.353 12.786 11.831
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.