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Calculated Ionization Energy for for Li2 (Lithium diatomic)

2009091408

B3LYPultrafine/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.8250806     -15.0174123     0.1923317     0.0000000 15.0174123
cm-1   120.9     165.7     -44.8      
eV -403.411 0.015 -403.396 -408.645 0.021 -408.624 5.234 -0.006 5.228 0.000 408.645
A scaling factor of 0.9675 was used for the vibrational zero-point energy (VZPE).