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Calculated Ionization Energy for for Li2 (Lithium diatomic)

2009091408

QCISD/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     -14.9031838     0.1872008     0.0000000 14.9031838
cm-1   123.8     164.6     -40.8      
eV -400.442 0.015 -400.427 -405.536 0.020 -405.516 5.094 -0.005 5.089 0.000 405.536
A scaling factor of 0.9547 was used for the vibrational zero-point energy (VZPE).