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Calculated Ionization Energy for for Li2 (Lithium diatomic)

2009091408

HSEh1PBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.7798977     -14.9675170     0.1876193     0.0000000 14.9675170
cm-1   120.6     162.8     -42.2      
eV -402.181 0.015 -402.167 -407.287 0.020 -407.267 5.105 -0.005 5.100 0.000 407.287
A scaling factor of 0.9611 was used for the vibrational zero-point energy (VZPE).