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Calculated Ionization Energy for LiF (lithium fluoride)

20 09 09 14 00
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
G3MP2 10.930
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 5.370 8.102 8.102 8.501 8.658 8.658 8.954 8.811 8.811 8.799 8.968 8.756 8.718 8.900 8.958 8.957 8.946 8.963 8.900 8.964 8.947
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    
BLYP 8.773 10.356 10.356 10.614 10.793 10.793 11.161 10.997 10.999 11.028 11.259 10.988 10.883 11.175   11.164 11.245     11.180 11.249
B1B95 8.196 10.028 10.028 10.341 10.502 10.546   10.734 10.734 10.753   10.669 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 10.983 11.209 10.951 10.844 11.129 11.201 11.124 11.194 11.218 11.129 11.138 11.196
B3LYPultrafine   10.263     10.760 10.760 11.122 10.965   10.983 11.209 10.952 10.845 11.128   11.125 11.194     11.138 11.196
B3PW91 8.230 10.128 10.128 10.431 10.628 10.628 10.961 10.828 10.828 10.829 11.042 10.779 10.698 10.962   10.968 11.021     10.981 11.023
mPW1PW91 8.089 10.041 10.066 10.359 10.525 10.525 10.859 10.720 10.742 10.746 10.958 10.690 10.618 10.872   10.889 10.932   10.873 10.902 10.934
M06-2X 8.032 10.129 10.129 10.336 10.552 10.552 10.868 10.768 10.768 10.768 10.979 10.787 10.607 10.976   10.878 11.035     10.893 11.038
PBEPBE 8.753 10.389 10.389 10.639 10.813 10.813 11.165 11.008 11.008 11.030 11.253 10.982 10.893 11.169   11.172 11.238   11.169 11.188 11.241
PBEPBEultrafine   10.391     10.815 10.815 11.166 11.008   11.031 11.253 10.983 10.894 11.168   11.174 11.238     11.188 11.241
PBE1PBE 8.118 10.043 10.043 10.340 10.530 10.530 10.868 10.718 10.718 10.729 10.940 10.685 10.602 10.860   10.875 10.923     10.888 10.924
HSEh1PBE 8.117 10.045 10.045 10.343 10.534 10.534 10.877 10.725 10.725 10.735 10.945 10.695 10.607 10.862   10.880 10.923     10.893 10.925
TPSSh 8.198 10.097 10.097 10.361 10.536 10.536 10.868 10.738 10.738 10.733 10.945 10.684 10.603 10.863 10.933 10.870 10.922 10.948   10.885 10.924
wB97X-D 7.874 9.959 9.959 10.307 10.521 10.521 10.862 10.699 10.699 10.727 10.924 10.624 10.594 10.818 10.875 10.869 10.874 10.887   10.879 10.873
B97D3 8.521 10.304 10.304 10.533 10.705 10.705 11.038 10.893 10.893 10.914 11.119 10.838 10.785 11.030 11.096 11.054 11.093 11.114   11.066 11.094
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 cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 6.770 9.438 9.438 9.988 10.471 10.471 10.893 10.578 10.578 10.881 11.148 10.599 10.443 11.010 11.211 10.984 11.171 11.271 11.010 11.002 11.178
MP2=FULL 6.771 9.442 9.442 9.992 10.489 10.489 10.975 10.606 10.606 10.907 11.198 10.609 10.452 11.058 11.279 11.120 11.243 11.371   11.101 11.277
MP3         10.113   10.113       10.677 10.155 10.060 10.546           10.579 10.697
MP3=FULL   9.129 9.129 9.675 10.130 10.130 10.573 10.199 10.199 10.497 10.730 10.164 10.067 10.595   10.720 10.768     10.692 10.803
MP4   9.416     10.297       10.409   10.977 10.402 10.260 10.825   10.810 11.003     10.834 11.011
MP4=FULL   9.420     10.315       10.439   11.032   10.268 10.876   10.965 11.080     10.949 11.118
B2PLYP 7.841 9.912 9.912 10.287 10.561 10.562 10.947 10.737 10.737 10.841 11.080 10.736 10.615 10.981   10.976 11.076     10.991 11.080
B2PLYP=FULL 7.841 9.913 9.913 10.288 10.567 10.567 10.972 10.746 10.746 10.849 11.096 10.739 10.618 10.996   11.018 11.098     11.023 11.110
B2PLYP=FULLultrafine 7.842 9.914 9.914 10.289 10.568 10.568 10.973 10.746 10.746 10.849 11.096 10.740 10.619 10.995   11.018 11.098     11.023 11.110
Configuration interaction CID   9.120 9.120 9.655 10.038     10.110     10.567   9.996 10.443           10.481 10.581
CISD   9.193 9.193 9.700 10.065     10.145     10.594   10.031 10.468           10.510 10.606
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 cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   9.303 9.303 9.822 10.208 10.208 10.595 10.290 10.290 10.560 10.774 10.266 10.177 10.641   10.664 10.784   10.641 10.681 10.790
QCISD(T)         10.219     10.342     10.872 10.324 10.197 10.730   10.711 10.892     10.732 10.899
QCISD(T)=FULL         10.238   10.710       10.928   10.205 10.781 11.009 10.868 10.970 11.103   10.849 11.007
Coupled Cluster CCD   9.187 9.187 9.742 10.148 10.148 10.527 10.225 10.225 10.504 10.718 10.210 10.108 10.589   10.601 10.730     10.616 10.735
CCSD         10.177 10.177 10.558 10.266 10.266 10.531 10.748 10.242 10.149 10.618 10.799 10.631 10.758 10.847   10.647 10.763
CCSD=FULL         10.195         10.557 10.801 10.251 10.157 10.667 10.872 10.789 10.834     10.762 10.869
CCSD(T)         10.214 10.214 10.610 10.334 10.334 10.612 10.863 10.315 10.190 10.721 10.923 10.702 10.882 10.979 10.721 10.723 10.889
CCSD(T)=FULL         10.232           10.918 10.325 10.198 10.772 11.000 10.860 10.960 11.094   10.839 10.997
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 cc-pV(T+d)Z daug-cc-pVDZ 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 8.398 8.468 8.950 9.007 8.655 8.660     8.916
density functional BLYP                 11.179
B1B95                 10.862
B3LYP 10.274 10.381 10.730 10.839 10.735 10.731     11.139
B3LYPultrafine                 11.139
B3PW91                 10.971
mPW1PW91                 10.878
M06-2X                 10.974
PBEPBE                 11.174
PBEPBEultrafine                 11.174
PBE1PBE                 10.872
HSEh1PBE                 10.879
TPSSh                 10.871
wB97X-D 10.138 10.266 10.625 10.749 10.429 10.424     10.819
B97D3                 11.030
Moller Plesset perturbation MP2 9.979 10.358 10.541 10.880 10.253 10.265     10.995
MP2=FULL                 11.034
MP3                 10.541
MP3=FULL                 10.582
MP4                 10.796
MP4=FULL                 10.838
B2PLYP                 10.982
B2PLYP=FULL                 10.994
B2PLYP=FULLultrafine                 10.994
Configuration interaction CID                 10.437
CISD                 10.460
Quadratic configuration interaction QCISD                 10.628
QCISD(T)                 10.709
QCISD(T)=FULL                 10.751
Coupled Cluster CCD                 10.581
CCSD                 10.607
CCSD=FULL                 10.647
CCSD(T)                 10.701
CCSD(T)=FULL                 10.743
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.