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XVII.C.1.

Calculated Ionization Energy for LiN (Lithium Nitride)

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 PM6  
composite G2 6.730
G3 6.734
G3B3 6.737
G4 6.755
CBS-Q 6.698

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   4.627 4.627   4.951 4.951 5.097 5.020 5.020 5.057 2.477 4.909 5.124 5.162 5.145 5.174 5.178
ROHF   4.693 4.693   5.039 5.039 5.187 5.111 5.111     4.992 5.215 5.254 5.232 5.265 5.270
density functional LSDA 6.085 7.366 7.366 7.535 7.622 7.622 7.791 7.728 7.728 7.686   7.568 7.815   7.813 7.874  
BLYP 5.676 6.886 6.886 7.022 7.103 7.103 7.272 7.180 7.180 7.160   7.053 7.270        
B1B95 5.158 6.359 6.359         6.681 6.681       6.762        
B3LYP 5.492 6.781 6.781 6.933 7.034 7.034 7.203 7.119 7.119 7.103 5.252 6.985 7.214 7.264 7.214 7.276 7.286
B3LYPultrafine         7.034                        
B3PW91 5.274 6.565 6.565 6.704 6.819 6.819 6.971 6.911 6.911 6.896   6.776 6.998        
mPW1PW91 5.201 6.523 6.523 6.648 6.768 6.768 6.921 6.857 6.857 6.848   6.726 6.945   6.947 7.002  
PBEPBE 5.584 6.821 6.821 6.945 7.033 7.033 7.190 7.113 7.113 7.101   6.990 7.203   7.204 7.269  
PBE1PBE         4.659                        
TPSSh             6.998                    
Moller Plesset perturbation MP2   5.409 5.409 5.648 5.969 5.969 6.169 6.069 6.069 6.296 3.974 5.918 6.410 6.568 6.289 6.527  
MP2=FULL   5.412 5.412 5.652 5.981 5.981 6.191 6.091 6.091 6.324   5.925 6.448 6.620 6.355 6.590  
ROMP2 2.589 4.594 4.594 4.777 4.902 4.902 5.043 4.977 4.977 4.994   4.860 5.063   5.079    
MP3         5.973                        
MP3=FULL         5.985   6.192                    
MP4   5.513     6.013       6.120       6.494        
B2PLYP                         6.890        
Configuration interaction CID   5.424 5.424 5.668 5.893     5.985                  
CISD   5.497 5.497 5.728 5.926     6.016                  
Quadratic configuration interaction QCISD   5.560 5.560 5.800 6.015 6.015 6.212 6.105 6.105 6.351   5.971 6.443   6.334 6.562  
QCISD(T)         6.051             6.009 6.512        
Coupled Cluster CCD   5.454 5.454 5.706 5.959 5.959 6.156 6.053 6.053 6.311   5.910 6.403   6.280 6.520  
CCSD(T)         6.045             6.001 6.507 6.669 6.381 6.637 6.718
CCSD(T)=FULL                       6.008 6.546   6.447 6.703  

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   4.886 4.879 5.036 4.813 4.816
density functional B3LYP 6.683 6.776 6.827 6.918 6.954 6.959
Moller Plesset perturbation MP2   5.876 5.790 6.081 5.701 5.714
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.