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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

B3LYP/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.2775722     -62.6861000     0.4085278     0.0000000 62.6861000
cm-1   528.7     576.5     -47.7      
eV -1694.659 0.066 -1694.593 -1705.776 0.071 -1705.704 11.117 -0.006 11.111 0.000 1705.776
A scaling factor of 0.9654 was used for the vibrational zero-point energy (VZPE).