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

Calculated Ionization Energy for NF (nitrogen fluoride)

Experimental Ionization Energy is 12.1 ± 0.4 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 12.193
G3 12.312
G4 12.257
CBS-Q 12.272

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 cc-pV(T+d)Z
hartree fock HF 10.430 13.358 13.358 13.442 12.361 12.365 12.484 12.352 12.352 12.146 12.391 12.312 12.230 12.219 12.379 12.251 12.225 12.230
ROHF         12.263                          
density functional SVWN   12.941         12.871       12.802              
BLYP 9.965 12.266 12.266 12.636 12.003 12.003 12.332 12.143 12.143 11.881   11.969 12.127         12.127
B1B95 10.522 12.752 12.752 12.985 12.127 12.206 12.420 12.273 12.273 12.063   12.168 12.131   12.256     12.131
B3LYP 10.568 12.820 12.820 13.117 12.379 12.379 12.641 12.477 12.477 12.236 12.567 12.341 12.433 12.452 12.563 12.494 12.474 12.433
B3LYPultrafine         12.380                     12.494    
B3PW91 10.650 12.950 12.950 13.162 12.403 12.403 12.607 12.476 12.476 12.259   12.373 12.411         12.411
mPW1PW91 10.724 12.972 13.001 13.196 12.387 12.387 12.593 12.450 12.475 12.265   12.356 12.387         12.387
M06-2X     12.375   12.375                          
PBEPBE 10.066 12.420 12.420 12.717 12.055 12.055 12.337 12.166 12.166 11.939   12.032 12.145         12.145
PBE1PBE         12.343                          
HSEh1PBE   10.638     12.270   12.483           12.285          
TPSSh         12.269   12.486     12.126     12.303          
wB97X-D     12.954   12.349       12.402       12.291     12.323    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 9.666 12.235 12.235 12.609 12.013 12.013 12.248 11.991 11.991 11.938 12.099 11.913 12.117 12.187 12.228 12.223 12.232 12.117
MP2=FULL   12.233     12.008 12.008 12.243 11.991 11.991     11.910   12.193        
MP3         12.255                          
MP3=FULL         12.250   12.450                      
MP4         11.791               11.874          
B2PLYP         12.155               12.222          
Configuration interaction CID         12.209     12.176                    
CISD         12.128                          
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   12.103     11.989 11.989 12.213 11.989 11.989     11.904 12.139         12.139
QCISD(T)         11.933                          
Coupled Cluster CCD         12.165     12.135       12.057            
CCSD         12.088                          
CCSD(T)         11.958             11.850 12.090   12.195 12.210   12.090
CCSD(T)=FULL         11.954                          
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 cc-pV(T+d)Z

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 13.657 12.540 13.506 12.461 13.539 13.528
density functional B3LYP 13.414 12.643 13.302 12.596 13.292 13.266
Moller Plesset perturbation MP2 12.841 12.192 12.752 12.164 12.756 12.747
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.