[DFTB-Plus-User] deprotonation energy of HNO3
dxs at cfdrc.com
Tue Oct 11 23:01:19 CEST 2011
I am trying to compute the deprotonation energy of nitric acid, HNO3
(HNO3 --> H(+) + NO3-) to check the performance of DFTB against DFT
calculation. Here is what I get with DFTB1.1:
E(HNO3) = -12.6973122215 (hartree)
E(NO3-) =-12.3954402523 (hartree)
The deporotation energy at 0K is E(NO3-) + E(H(+)) - E(NO3-) =
-12.3954402523 + 0 +12.6973122215 = 189.4 kcal/mol
I have used mio-1-1 and mio-0-1. Both produce similar results.
This is quite different from the B3LYP -6-31+G(d,p) which is 318.5
kcal/mol. This value is with zero point correction. However, it should
change much w/o zero point correction.
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