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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

B97D3/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.2448732     -62.6265090     0.3816359     0.0000000 62.6265090
cm-1   560.9     561.0     -0.1      
eV -1693.769 0.070 -1693.700 -1704.154 0.070 -1704.084 10.385 -0.000 10.385 0.000 1704.154
A scaling factor of 0.9804 was used for the vibrational zero-point energy (VZPE).