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Re: Accuracy of computed energy


Dear Lucas,

0.7 kcal/mol is a very small but not negligible number. If it is worth discussing such
a number depends on several things, in particular what method and basis set was used, how different are the structures (geometrically), and, finally, in what context do you want to discuss it. If you had used an ab initio method accounting for electron correlation effects (for example, MP2, but not DFT) and a good (large) basis set, and your reasoning about the difference is meaningful, I think you can discuss it.

Best regards,

On Mon Mar 7 '16 4:16pm, Lucas wrote
>Dear all,
>Questions have been arised about accuracy in my study.

>The calculations have provided that the energy difference between two conformations is 0.7 kcal/mol

>you may help me with that:

>How accurate are the computed energies?

>Is there a sense make a discussion with those values, if I have found the interaction which supllies the difference?

>Best regards,

[ Previous ] [ Next ] [ Index ]           Mon Mar 7 '16 9:34pm
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