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Release 22May 2022
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

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
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) 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 4.279 4.627 4.627 5.171 4.951 4.951 5.097 5.020 5.020 5.057   5.005 4.909 5.124 5.162 5.145 5.174 5.178 5.174
ROHF   4.593 4.593 4.778 4.902 4.902 5.045 4.977 4.977       4.860 5.064 5.095 5.082 5.104 5.108  
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 7.269          
B1B95 5.157 6.358 6.358   6.602 6.602   6.681 6.681         6.761     6.820    
B3LYP 5.492 6.781 6.781 6.933 7.034 7.034 7.203 7.119 7.119 7.103   7.133 6.985 7.214 7.264 7.214 7.276 7.286  
B3LYPultrafine         7.034                       7.276    
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    
M06-2X     6.512               6.934                
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         6.764                            
TPSSh         6.854   6.998     6.927       7.023          
wB97X-D     6.322   6.604   6.766   6.681     6.658 6.729 6.757     6.808    
B97D3   6.622     6.799   6.932   6.870   6.998 6.830   6.921     6.978   6.979
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 4.266 5.409 5.409 5.648 5.969 5.969 6.169 6.069 6.069 6.296   6.027 5.918 6.410 6.568 6.289 6.527 6.618  
MP2=FULL 4.267 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 6.682  
ROMP2 3.432 6.227 6.227 6.465 8.011 8.011 8.231 8.271 8.271 8.805     7.933 9.117   8.404      
MP3         5.973                            
MP3=FULL         5.985   6.192                        
MP4   5.513     6.013       6.120         6.494          
B2PLYP                           6.891          
B2PLYP=FULLultrafine         6.630               6.581 6.902     6.989    
Configuration interaction CID   5.424 5.424 5.668 5.893     5.985                      
CISD   5.497 5.497 5.728 5.926     6.016                      
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   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         -18.203               6.008 6.546 6.727 6.447 6.703 6.788  
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 5.225 4.886 4.879 5.036 4.813 4.817     5.125
density functional B3LYP 6.683 6.776 6.826 6.918 6.954 6.959     7.219
PBEPBE                 7.202
Moller Plesset perturbation MP2 5.494 5.876 5.790 6.081 5.702 5.714     6.387
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.