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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

HF/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -61.9223040     -62.3390416     0.4167377     0.0000000 62.3390416
cm-1   200.3     649.1     -448.8      
eV -1684.992 0.025 -1684.967 -1696.332 0.080 -1696.251 11.340 -0.056 11.284 0.000 1696.332
A scaling factor of 0.9046 was used for the vibrational zero-point energy (VZPE).