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Calculated Ionization Energy for LiS (Lithium monosulfide)

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 7.719
G3 7.751
G3B3 7.755
G4 7.787
CBS-Q 7.753

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 aug-cc-pV(T+d)Z cc-pCVTZ
hartree fock HF 4.065 6.468 6.469 6.449 6.496 6.496 6.523 6.596 6.596 6.537 6.500 6.503 6.566 6.574 6.562 6.580 6.579 6.580 6.569
ROHF   6.484 6.502 6.465 6.536 6.536 6.563 6.638 6.638   6.534 6.534 6.599 6.607 6.590 6.611 6.611 6.611 6.604
density functional LSDA 6.789 8.492 8.492 8.496 8.534 8.534 8.588 8.680 8.680 8.575 8.586 8.525 8.650   8.624 8.666   8.666 8.670
SVWN   8.496     8.534 8.534 8.588 8.680 8.680 8.575   8.525 8.650   8.624 8.666   8.666 8.670
BLYP 5.995 7.690 7.682 7.679 7.705 7.705 7.775 7.852 7.852 7.733 7.732 7.699 7.808         7.838 7.846
B1B95 5.804 7.629 7.629   7.659 7.659   7.778 7.778 7.333 7.674 7.664 7.743           7.930
B3LYP 5.983 7.809 7.806 7.796 7.832 7.832 7.888 7.966 7.966 7.864 7.859 7.828 7.929 7.946 7.912 7.951 7.953 7.951 7.952
B3LYPultrafine   7.809     7.832 7.832 7.888 7.966     7.859 7.828 7.929   7.912 7.951   7.951 7.952
B3PW91 5.909 7.769 7.762 7.742 7.784 7.784 7.820 7.890 7.890 7.813 7.800 7.793 7.864         7.879 7.879
mPW1PW91 5.842 7.744 7.737 7.709 7.751 7.751 7.788 7.855 7.855 7.779 7.763 7.764 7.830   7.821 7.847   7.847 7.843
M06-2X 5.782 7.725 7.741 7.736 7.784 7.784 7.827 7.896 7.896 7.810 7.810 7.790 7.874   7.854 7.887   7.888 7.898
PBEPBE 6.064 7.784 7.771 7.764 7.794 7.794 7.847 7.921 7.921 7.820 7.809 7.794 7.880   7.869 7.907   7.907 7.911
PBEPBEultrafine   7.784     7.794 7.794 7.847 7.921     7.809 7.794 7.881   7.870 7.907   7.907 7.911
PBE1PBE 5.831 7.720 7.720 7.701 7.741 7.741 7.779 7.852 7.852 7.771 7.753 7.747 7.820   7.807 7.838   7.838 7.836
HSEh1PBE 5.832 7.723 7.716 7.697 7.735 7.735   7.848 7.848 7.765 7.751 7.744 7.815   7.805 7.833   7.833 7.832
TPSSh   7.717 7.706 7.697 7.729 7.729 7.764 7.835     7.741 7.742 7.801   7.791 7.817   7.817 7.807
wB97X-D     7.704   7.716   7.757   7.828   7.726 7.757 7.802     7.814      
B97D3   7.630     7.621       7.734             7.730      
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 aug-cc-pV(T+d)Z cc-pCVTZ
Moller Plesset perturbation MP2 4.603 6.903 7.016 6.899   7.131 7.176   7.270 7.494 7.126 7.200 7.553 7.681 7.405 7.617 7.708 7.620 7.566
MP2=FULL 4.606 6.907 7.022 6.904 7.143 7.143 7.187 7.286 7.286 7.546 7.130 7.210 7.587 7.720 7.451 7.669 7.754 7.671 8.286
ROMP2 4.612 7.011 7.011 6.905 7.124 7.124 7.168 7.265 7.265 7.484 7.120 7.193 7.542   7.399     7.610 7.557
MP3         7.113   7.157       7.097 7.177 7.556         7.624 7.569
MP3=FULL         7.120   7.164       7.096 7.182 7.583         7.665 8.331
MP4   6.958     7.125       7.267   7.103 7.175 7.579   7.399 7.651   7.654 7.594
MP4=FULL   6.961     7.134       7.281     7.182 7.612   7.445 7.702   7.705 8.370
B2PLYP 5.471 7.463 7.494 7.451 7.547 7.547 7.599 7.683 7.683 7.686 7.561 7.567 7.746   7.692 7.783   7.784 7.762
B2PLYP=FULL 5.472 7.465 7.496 7.453 7.551 7.551 7.602 7.687 7.687 7.702 7.563 7.570 7.757   7.706 7.799   7.800 7.970
Configuration interaction CID   6.912 6.918 6.917 7.035     7.162                   7.465 7.420
CISD   6.931 6.926 6.935 7.038     7.167                   7.459 7.415
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 aug-cc-pV(T+d)Z cc-pCVTZ
Quadratic configuration interaction QCISD   6.960 6.978 6.966 7.098 7.098 7.142 7.230 7.230 7.457 7.077 7.151 7.509   7.354 7.568   7.569 7.520
QCISD(T)         7.130           7.106 7.178 7.571   7.398 7.642   7.643 7.583
QCISD(T)=FULL         7.139   7.188         7.185 7.603 7.752 7.443 7.692 7.784    
QCISD(TQ)         7.130   7.179         7.179 7.570 7.712 7.400 7.641 7.737 7.643 7.583
QCISD(TQ)=FULL         7.138   7.187         7.186 7.602 7.750 7.445 7.691 7.782   8.356
Coupled Cluster CCD   6.934 6.964 6.940 7.089 7.089 7.132 7.220 7.220 7.459 7.071 7.145 7.511   7.351 7.571   7.572 7.522
CCSD         7.095           7.075 7.149 7.509 7.636 7.352 7.568 7.658 7.569 7.520
CCSD=FULL         7.103           7.075 7.156 7.539 7.671 7.396 7.616 7.700 7.615 8.288
CCSD(T)         7.128           7.105 7.177 7.571 7.713 7.397 7.642 7.739 7.643 7.584
CCSD(T)=FULL         7.138           7.106 7.184 7.603 7.752 7.442 7.692 7.785 7.694 8.358
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 aug-cc-pV(T+d)Z cc-pCVTZ

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 6.445 6.489 6.516 6.543 6.451 6.405
density functional B3LYP 7.706 7.742 7.745 7.773 7.766 7.771
Moller Plesset perturbation MP2 6.845 7.124 6.960 7.237 6.833 6.834
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.