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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for LiS (Lithium monosulfide)

2009091E

M06-2X/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -405.3767611     -405.6643816     0.2876206     0.0000000 405.6643816
cm-1   147.3     275.2     -128.0      
eV -11030.863 0.018 -11030.844 -11038.689 0.034 -11038.655 7.827 -0.016 7.811 0.000 11038.689
A scaling factor of 0.9524 was used for the vibrational zero-point energy (VZPE).