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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

TPSSh/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.2783111     -62.6824526     0.4041415     0.0000000 62.6824526
cm-1   533.3     582.5     -49.2      
eV -1694.679 0.066 -1694.613 -1705.676 0.072 -1705.604 10.997 -0.006 10.991 0.000 1705.676
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).