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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

B3LYPultrafine/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.2792468     -62.6874339     0.4081871     0.0000000 62.6874339
cm-1   526.6     576.3     -49.7      
eV -1694.704 0.065 -1694.639 -1705.812 0.071 -1705.740 11.107 -0.006 11.101 0.000 1705.812
A scaling factor of 0.9675 was used for the vibrational zero-point energy (VZPE).