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Calculated Ionization Energy for for Li2 (Lithium diatomic)

2009091408

M06-2X/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.6984222     -14.8943751     0.1959529     0.0000000 14.8943751
cm-1   133.1     178.3     -45.2      
eV -399.964 0.017 -399.948 -405.297 0.022 -405.274 5.332 -0.006 5.327 0.000 405.297
A scaling factor of 0.9472 was used for the vibrational zero-point energy (VZPE).