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XVII.C.1.

Calculated Ionization Energy for N (Nitrogen atom)

Experimental Ionization Energy is 14.53414 eV
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 PM6  
composite G1 14.470
G2MP2 14.431
G2 14.476
G3 14.507
G3B3 14.509
G3MP2 14.469
CBS-Q 14.492
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 12.963 13.990 13.990 14.054 13.966 13.966 13.957 13.930 13.930 13.921 13.914 13.895 13.892 13.893 13.930 13.897 13.894
ROHF   13.981 13.981   14.026 14.026 14.007 13.989       13.964 13.960        
density functional LSDA 13.985 15.251 15.251 15.443 15.426 15.426 15.500 15.438 15.438 15.391   15.339 15.436   15.471    
BLYP 13.149 14.262 14.262 14.473 14.456 14.456 14.553 14.449 14.449 14.420   14.366 14.463        
B1B95 13.490 14.482 14.482 14.627 14.604 14.604 14.649 14.573 14.573 14.575   14.527 14.572   14.630    
B3LYP 13.431 14.507 14.507 14.679 14.657 14.657 14.718 14.637 14.637 14.619 14.657 14.572 14.638 14.650 14.691 14.663 14.658
B3LYPultrafine         14.657                        
B3PW91 13.628 14.719 14.719 14.826 14.791 14.791 14.830 14.767 14.767 14.759   14.719 14.759        
mPW1PW91 13.621 14.673 14.690 14.789 14.735 14.735 14.776 14.708 14.723 14.720   14.665 14.705   14.770    
PBEPBE 13.437 14.552 14.552 14.728 14.698 14.698 14.779 14.682 14.682 14.669   14.619 14.696   14.757 14.734  
Moller Plesset perturbation MP2FC 12.672 14.015 14.015 14.160 14.423 14.423 14.432 14.411 14.411 14.546 14.376 14.354 14.556   14.478 14.590  
MP2FU   14.013     14.427 14.427 14.436 14.418 14.418     14.356 14.572   14.481    
MP3         14.383                        
MP4   13.856     14.323               14.488        
Configuration interaction CID         14.261     14.239                  
CISD   13.801     14.253                        
Quadratic configuration interaction QCISD   13.803   13.974 14.264 14.264 14.279 14.245       14.195 14.414        
QCISD(T)         14.262             14.191 14.432        
Coupled Cluster CCD   13.804 13.804 13.972 14.271 14.271 14.283 14.251       14.203 14.420        
CCSD         14.264             14.195 14.414        
CCSD(T)         14.262             14.191 14.433   14.357 14.474  
CCSD(T)=FULL         14.267             14.195 14.449   14.360 14.491  
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 14.116 13.992 14.003 13.896 14.038 14.026
density functional B3LYP 14.640 14.575 14.524 14.481 14.728 14.696
Moller Plesset perturbation MP2FC 14.121 14.375 14.081 14.332 14.130 14.123
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.