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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

MP2/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.0998191     -62.4933456     0.3935264     0.0000000 62.4933456
cm-1   771.0     512.0     259.0      
eV -1689.822 0.096 -1689.726 -1700.530 0.063 -1700.467 10.708 0.032 10.741 0.000 1700.530
A scaling factor of 0.9515 was used for the vibrational zero-point energy (VZPE).