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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

TPSSh/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.2911182     -62.6954613     0.4043432     0.0000000 62.6954613
cm-1   533.1     584.9     -51.8      
eV -1695.028 0.066 -1694.961 -1706.030 0.073 -1705.958 11.003 -0.006 10.996 0.000 1706.030
A scaling factor of 0.9683 was used for the vibrational zero-point energy (VZPE).