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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

B2PLYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.2049954     -62.5665601     0.3615647     0.0000000 62.5665601
cm-1   572.5     680.2     -107.6      
eV -1692.684 0.071 -1692.613 -1702.523 0.084 -1702.438 9.839 -0.013 9.825 0.000 1702.523
A scaling factor of 0.9492 was used for the vibrational zero-point energy (VZPE).