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Calculated Ionization Energy for for Li2 (Lithium diatomic)

2009091408

mPW1PW91/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 -14.8092243     -14.9965090     0.1872847     0.0000000 14.9965090
cm-1   120.3     162.0     -41.7      
eV -402.979 0.015 -402.965 -408.076 0.020 -408.056 5.096 -0.005 5.091 0.000 408.076
A scaling factor of 0.9579 was used for the vibrational zero-point energy (VZPE).