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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

M06-2X/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.2342203     -62.6411315     0.4069112     0.0000000 62.6411315
cm-1   526.3     480.9     45.4      
eV -1693.479 0.065 -1693.414 -1704.552 0.060 -1704.492 11.073 0.006 11.078 0.000 1704.552
A scaling factor of 0.947 was used for the vibrational zero-point energy (VZPE).