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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

PBEPBE/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.1962598     -62.5916212     0.3953614     0.0000000 62.5916212
cm-1   572.0     578.2     -6.2      
eV -1692.446 0.071 -1692.375 -1703.205 0.072 -1703.133 10.758 -0.001 10.758 0.000 1703.205
A scaling factor of 0.9879 was used for the vibrational zero-point energy (VZPE).