Author Topic: About calculation of single point energy  (Read 900 times)

saurabh_911

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About calculation of single point energy
« on: August 09, 2016, 08:41:38 am »
Hello,

I am bit new to this. I have optimized the geometry of two structures using B3LYP functional program and def2-TZVP as basis set. I wanted to calculate single point energy of two structures and compare between the two, so using same sets I did the calculations. I have obtained the values of total energy as -1529.162040 and -1529.708705355. what would be the units of these values? I want to compare them in kJ/mol and kCal/mol. Please guide me.

Thank you.
« Last Edit: August 10, 2016, 06:59:42 am by saurabh_911 »

christof.haettig

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Re: About calculation of single point energy
« Reply #1 on: October 07, 2016, 02:15:27 pm »
If quantum chemical codes print results without specifying the units then the numbers are in atomic units.
You find the conversion factors in the literature/www: search for the CODATA recommended values.

Christof