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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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 11.405 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  
BLYP 8.246 11.975 11.975 12.595 11.833 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 12.452 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     13.021   12.363                        
PBEPBE 8.293 12.105 12.105 12.635 11.788 11.788 12.397 12.108 12.108 11.606     12.148   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   12.450   12.206   12.247       12.115   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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 12.539 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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.