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Calculated Ionization Energy for for Li2 (Lithium diatomic)

2009091408

B3LYP/cc-pV(T+d)Z

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.8248918     -15.0172066     0.1923148     0.0000000 15.0172066
cm-1   120.5     165.4     -44.8      
eV -403.406 0.015 -403.391 -408.639 0.021 -408.618 5.233 -0.006 5.228 0.000 408.639
A scaling factor of 0.9654 was used for the vibrational zero-point energy (VZPE).