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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

MP4/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.1419981     -62.5240691     0.3820709     0.0000000 62.5240691
cm-1   705.7     342.6     363.2      
eV -1690.970 0.088 -1690.882 -1701.366 0.042 -1701.324 10.397 0.045 10.442 0.000 1701.366
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).