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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

B97D3/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.2574207     -62.6456329     0.3882122     0.0000000 62.6456329
cm-1   565.2     567.6     -2.4      
eV -1694.111 0.070 -1694.041 -1704.674 0.070 -1704.604 10.564 -0.000 10.563 0.000 1704.674
A scaling factor of 0.9856 was used for the vibrational zero-point energy (VZPE).