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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

MP3=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.0928698     -62.4730290     0.3801592     0.0000000 62.4730290
cm-1   705.7     514.6     191.1      
eV -1689.633 0.087 -1689.545 -1699.978 0.064 -1699.914 10.345 0.024 10.368 0.000 1699.978
A scaling factor of 0.9383 was used for the vibrational zero-point energy (VZPE).