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Calculated Ionization Energy for for Li2 (Lithium diatomic)

2009091408

TPSSh/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.8183375     -15.0087945     0.1904571     0.0000000 15.0087945
cm-1   120.9     159.4     -38.5      
eV -403.227 0.015 -403.212 -408.410 0.020 -408.390 5.183 -0.005 5.178 0.000 408.410
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).