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Calculated Ionization Energy for for Li2 (Lithium diatomic)

2009091408

MP2/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     -14.8925982     0.1766152     0.0000000 14.8925982
cm-1   882.5     162.4     720.1      
eV -400.442 0.109 -400.333 -405.248 0.020 -405.228 4.806 0.089 4.895 0.000 405.248
A scaling factor of 0.9525 was used for the vibrational zero-point energy (VZPE).