Hello all,
im doing DFT calculations with AMS ADF software on two organic molecules. I am doing calculations to study their antioxidant activity by the mean of HAT, SET-PT and SPLET mechanisms. I found so many articls in this field and type s calculations, and i found in litterature Enthalpy values of H radical, H proton and electron.
I took that values but when i calculate the BDE (bond dissociation enthalpy) i found negative values!!!!
All calculations i found in literature are made by Gaussian software. I work with ADF as mentioned before.
My questions:
- is is normal to find such negative values of BDE?
- Can i find enthalpies of H radical, H proton and electron from ADF software? maybe the values i took are not correct!
wish to have recommendations and answer to my problem.
Thx so much
thanks so much sir, but
Pablo Mtz Unfortunatelly i couldnot download this article. If you have it, could you send it to me at [email protected]
Look at
https://www.scm.com/doc/ADF/Input/Bond_energy_analysis.html
item
"Total energy evaluation"
- Badges
- Science topic
- Similar topics
- Filing