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Calculated Ionization Energy for for Li2 (Lithium diatomic)

2009091408

HF/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 -14.7159829     -14.8716925     0.1557095     0.0000000 14.8716925
cm-1   118.0     153.7     -35.7      
eV -400.442 0.015 -400.428 -404.679 0.019 -404.660 4.237 -0.004 4.233 0.000 404.679
A scaling factor of 0.9103 was used for the vibrational zero-point energy (VZPE).