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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

wB97X-D/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.2413470     -62.6556299     0.4142829     0.0000000 62.6556299
cm-1   518.6     589.8     -71.2      
eV -1693.673 0.064 -1693.609 -1704.946 0.073 -1704.873 11.273 -0.009 11.264 0.000 1704.946
A scaling factor of 0.955 was used for the vibrational zero-point energy (VZPE).