Dear QE users, I'm trying to calculate the bond strength in diamond using quantum espresso and lobster code. I got 9.0 eV for integrated ICOHP for C-C bond in agreement with the results from other papers like this one https://www.sciencedirect.com/science/article/abs/pii/S0008622319302945 . Is it possible to exactly calculate the bond strength by ICOHP, or ICOHP is only a qualitative assessment. Because 9.0 eV is too high maybe (it should be 3.65eV).
-- Best wishes, Maxim Arsent'ev, Ph.D. (Chemistry) Laboratory of research of nanostructures Institute of Silicate Chemistry of RAS
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