Energy differences![]() |
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Calculating conformational energy differences from GAUSSIAN .log filesGAUSSIAN calculates the absolute energy of the molecule in Hartree. These are very big units of energy, and compare the energy of the molecular conformation to the energy of the atoms separated to infinity. We are typically concerned with differences in energy, so we use smaller units of kJ/mol. MP2Find the Gaussian .log file This gives the energy in kJ/mol Do the same for another file and subtract 1 from the other. SCF (also any DFT method)Find the Gaussian .log file This gives the energy in kJ/mol Do the same for another file and subtract 1 from the other. Download the Excel spreadsheet to do this quickly. | |||
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