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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

MP3=FULL/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.0938694     -62.4805714     0.3867019     0.0000000 62.4805714
cm-1   699.7     513.8     185.9      
eV -1689.660 0.087 -1689.573 -1700.183 0.064 -1700.119 10.523 0.023 10.546 0.000 1700.183
A scaling factor of 0.9316 was used for the vibrational zero-point energy (VZPE).