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 NF3 (Nitrogen trifluoride)

Experimental Ionization Energy is 12.94 ± 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
semi-empirical PM3  
PM6  
composite G4 12.639
CBS-Q 12.656

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 8.957 12.411 12.411 12.432 11.468 11.468 11.704 11.576 11.576 11.155 11.648 11.557 11.384 11.588 11.428
density functional LSDA 8.699 12.596 12.596 13.146 12.331 12.331 12.926 12.693 12.693 12.155   12.405 12.631 12.829  
SVWN   12.596     12.331   12.926       12.859        
BLYP 8.246 11.975 11.975 12.595 11.832 11.832 12.522 12.195 12.195 11.663   11.919 12.181    
B1B95 9.039 12.804 12.804 13.189 12.033 12.249 12.717 12.511 12.511 12.020   12.346 12.170 12.385 12.274
B3LYP 8.944 12.537 12.537 12.984 12.157 12.157 12.705 12.446 12.446 11.948 12.634 12.236 12.384 12.602 12.516
B3LYPultrafine         12.158                   12.516
B3PW91 8.977 12.627 12.627 12.983 12.089 12.089 12.540 12.348 12.348 11.861   12.187 12.234    
mPW1PW91 9.051 12.607 12.661 12.977 12.022 12.022 12.471 12.264 12.307 11.832   12.120 12.147    
M06-2X     12.363   12.363                    
PBEPBE 8.293 12.105 12.105 12.635 11.788 11.788 12.397 12.108 12.108 11.606     12.065    
PBE1PBE         11.992                    
HSEh1PBE   12.575     12.000   12.460           12.144    
TPSSh         11.999   12.478     11.784     12.175    
wB97X-D     12.726   12.159   12.585   12.392   12.446 12.585 12.222   12.298
B97D3   12.382     11.917       12.206           12.251
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 8.473 12.517 12.517 13.137 12.276 12.276 12.768 12.304   12.090 12.566 12.220 12.475 12.702 12.693
MP2=FULL   12.518     12.270 12.270 12.763     12.072   12.218 12.442   12.656
MP3         12.313                    
MP3=FULL         12.307   12.713                
B2PLYP         12.120               12.328    
Configuration interaction CID         12.079                    
CISD         12.031                    
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   12.295     12.146 12.146 12.609 12.186 12.186 11.984   12.113 12.324    
QCISD(T)                         12.364    
Coupled Cluster CCD         12.322   12.739         12.271 12.455 12.662 12.632
CCSD         12.190                    
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 aug-cc-pVDZ aug-cc-pVTZ

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 12.579 11.680 12.468 11.625 12.567 12.562
density functional B3LYP 13.332 12.530 13.289 12.536 13.324 13.308
Moller Plesset perturbation MP2 13.598 12.677   12.673 13.623  
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.