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Calculated Ionization Energy for for BC (boron monocarbide)

2009091408

MP2=FULL/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -62.1250803     -62.5197077     0.3946273     0.0000000 62.5197077
cm-1   778.1     540.2     237.9      
eV -1690.509 0.096 -1690.413 -1701.248 0.067 -1701.181 10.738 0.029 10.768 0.000 1701.248
A scaling factor of 0.9514 was used for the vibrational zero-point energy (VZPE).