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Re^2: Accuracy of computed energy


Dear Evgeniy,

The calculations were perfomed at b3lyp/LANL2Zdp level.

The structures are only different on the n-propyl substituent orientation ( bent and stretched).

I have discussed that energy difference between the geometries caused by hydrogen bonds and steric effects.

I hope the attached file might help to understand..
best regards,

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[ TeL1.docx ]

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