return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for NF3 (Nitrogen trifluoride)

20 09 09 14 00
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  
composite G2 12.664
G3 12.656
G3B3 12.695
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-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 11.386 11.588 11.429 11.395 11.417
ROHF   12.562 12.562 12.585 11.617 11.617 11.851 11.723 11.723       11.704 11.538 11.542 11.737 11.583 11.552  
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 8.245 11.972 11.972 12.595 11.834 11.834 12.523 12.196 12.196 11.665     11.920 12.181          
B1B95 9.019 12.586 12.586 12.918 12.034 12.034 12.480 12.276 12.276 11.806     12.124 12.170   12.386 12.273    
B3LYP 8.944 12.535 12.535 12.985 12.158 12.158 12.706 12.447 12.447 11.949   12.634 12.237 12.384 12.442 12.603 12.516 12.487  
B3LYPultrafine         12.158                       12.516    
B3PW91 8.977 12.626 12.626 12.984 12.090 12.090 12.540 12.348 12.348 11.861     12.188 12.234          
mPW1PW91 9.051 12.661 12.661 12.978 12.068 12.068 12.515 12.308 12.308 11.833     12.166 12.189          
M06-2X     13.020   12.361           12.598                
PBEPBE 8.293 12.103 12.103 12.636 11.789 11.789 12.398 12.109 12.109 11.607     11.898 12.064          
PBE1PBE         11.993                            
HSEh1PBE   12.574     12.001   12.461             12.144          
TPSSh         12.000   12.479     11.785       12.174          
wB97X-D     12.726   12.159   12.585   12.392     12.446 12.525 12.221     12.297    
B97D3   12.381     11.918   12.451   12.206   12.247 12.362   12.114     12.250   12.242
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-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 12.221 12.475 12.631 12.702 12.693    
MP2=FULL 8.472 12.518 12.518 13.138 12.270 12.270 12.763     12.072     12.218 12.442 12.619   12.656 12.698  
ROMP2 12.211 25.955 25.955 26.593 30.448 30.448 31.170 33.328 33.328 35.089     31.759     33.431      
MP3         12.313                            
MP3=FULL         12.307   12.713                        
B2PLYP         12.121                 12.328          
Configuration interaction CID   12.508 12.508 12.854 12.079                            
CISD   12.426 12.426 12.778 12.031     12.057                      
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   12.295 12.295 12.796 12.146 12.146 12.609 12.186 12.186 11.984     12.113 12.324          
QCISD(T)                           12.364   12.609 12.598    
Coupled Cluster CCD   12.592 12.592 13.059 12.322 12.322 12.739     12.131     12.271 12.455   12.662 12.632    
CCSD         12.190                            
CCSD(T)                           12.377   12.616 12.607    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 12.579 11.680 12.468 11.625 12.567 12.562     11.405
density functional B3LYP 13.332 12.529 13.288 12.536 13.324 13.308     12.452
PBEPBE                 12.148
Moller Plesset perturbation MP2 13.598 12.677   12.673 13.623       12.539
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.