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Calculated Ionization Energy for for Li2 (Lithium diatomic)

2009091408

wB97X-D/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.8262149     -15.0128427     0.1866279     0.0000000 15.0128427
cm-1   131.3     161.3     -30.0      
eV -403.442 0.016 -403.426 -408.520 0.020 -408.500 5.078 -0.004 5.075 0.000 408.520
A scaling factor of 0.955 was used for the vibrational zero-point energy (VZPE).