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Calculated Ionization Energy for for Li2 (Lithium diatomic)

2009091408

MP2=FULL/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 -14.7387120     -14.9161440     0.1774320     0.0000000 14.9161440
cm-1   123.3     161.8     -38.5      
eV -401.061 0.015 -401.045 -405.889 0.020 -405.869 4.828 -0.005 4.823 0.000 405.889
A scaling factor of 0.9481 was used for the vibrational zero-point energy (VZPE).