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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

B3LYP/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.2800469     -62.6882043     0.4081573     0.0000000 62.6882043
cm-1   524.0     574.6     -50.6      
eV -1694.726 0.065 -1694.661 -1705.833 0.071 -1705.762 11.107 -0.006 11.100 0.000 1705.833
A scaling factor of 0.9626 was used for the vibrational zero-point energy (VZPE).