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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

BLYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.2613701     -62.6467443     0.3853742     0.0000000 62.6467443
cm-1   544.1     569.2     -25.1      
eV -1694.218 0.067 -1694.151 -1704.705 0.071 -1704.634 10.487 -0.003 10.483 0.000 1704.705
A scaling factor of 0.9919 was used for the vibrational zero-point energy (VZPE).