National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for LiF (lithium fluoride)

Experimental Ionization Energy is 11.3 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 AM1  
PM3  
PM6  
composite G2 10.977
G3 10.954
G3B3 10.957
G4 11.006
CBS-Q 10.993

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 cc-pV(T+d)Z
hartree fock HF 5.370 8.102 8.102 8.501 8.658 8.658 8.954 8.811 8.811 8.798 8.756 8.718 8.900 8.958 8.957 8.946 8.963 8.900
density functional LSDA 9.738 11.391 11.391 11.682 11.888 11.888 12.267 12.134 12.134 12.119   11.993 12.294   12.280 12.361   12.294
SVWN   11.391         12.267       12.104              
BLYP 8.773 10.356 10.356 10.614 10.793 10.793 11.161 10.997 10.999 11.028   10.883 11.175          
B1B95 8.196 10.028 10.028 10.341 10.502 10.546   10.734 10.734 10.753   10.621 10.826         10.826
B3LYP 8.467 10.261 10.261 10.563 10.759 10.759 11.121 10.966 10.966 10.982 10.951 10.844 11.129 11.201 11.124 11.194 11.218 11.129
B3LYPultrafine         10.760                     11.194    
B3PW91 8.229 10.128 10.128 10.431 10.628 10.628 10.961 10.828 10.828 10.829   10.698 10.962          
mPW1PW91 8.088 10.041 10.066 10.358 10.525 10.525 10.859 10.720 10.743 10.746   10.618 10.873         10.873
M06-2X     10.552   10.552                          
PBEPBE 8.753 10.389 10.389 10.639 10.813 10.813 11.165 11.008 11.008 11.030   10.893 11.169         11.169
PBE1PBE         10.530                          
HSEh1PBE   10.045     10.534   10.877           10.862          
TPSSh         10.536   10.868     10.731     10.863          
wB97X-D     9.959   10.521       10.701       10.821     10.875    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 6.770 9.438 9.438 9.988 10.471 10.471 10.893 10.578 10.578 10.881 10.599 10.443 11.010 11.211 10.984 11.171   11.010
MP2=FULL 6.771 9.442 9.442 9.992 10.489 10.489 10.975 10.606 10.606 10.907   10.452 11.058 11.279   11.243    
MP3         10.113                          
MP3=FULL         10.130   10.573                      
MP4   9.416     10.297       10.409       10.825          
B2PLYP         10.561               10.981          
Configuration interaction CID   9.120 9.120 9.655 10.038     10.110                    
CISD   9.193 9.193 9.700 10.065     10.145                    
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   9.303 9.303 9.822 10.208 10.208 10.595 10.290 10.290 10.560   10.177 10.641         10.641
QCISD(T)         10.219             10.197 10.730   10.711 10.892    
Coupled Cluster CCD   9.187 9.187 9.742 10.148 10.148 10.527 10.225 10.225 10.504   10.108 10.589   10.601 10.730    
CCSD         10.177                          
CCSD(T)                       10.190 10.721   10.702 10.882   10.721
CCSD(T)=FULL         10.232                          
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 cc-pV(T+d)Z

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 8.398 8.468 8.950 9.007 8.655 8.660
density functional B3LYP 10.274 10.381 10.730 10.839 10.735 10.731
Moller Plesset perturbation MP2 9.979 10.358 10.541 10.880 10.253 10.265
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.