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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

M06-2X/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -61.8751956     -62.2882751     0.4130795     0.0000000 62.2882751
cm-1   462.0     537.9     -75.9      
eV -1683.710 0.057 -1683.652 -1694.950 0.067 -1694.883 11.240 -0.009 11.231 0.000 1694.950
A scaling factor of 0.9472 was used for the vibrational zero-point energy (VZPE).