Subject: conversion factor ev -> kcal/mol

From: "Hr. Dr. S. Shapiro" <[email-masked]>
Date: Mon, 16 Dec 1996 11:10:57 +0100

Dear Colleagues;

        Unfortunately I find it necessary to pester you because I haven't
got the appropriate reference sources in my place of work.

        Using the PM3 parametrisation in MOPAC 6.0 I calculated _total_
energies of two particular molecules to be 1246.12431 ev and 128894 ev.
What are the corresponding values in kcal/mol, i.e., what is the proper
conversion factor that I must use?

        Thanks in advance to all responders.

Sincerely,

S. Shapiro
[email-masked]