○エネルギーの単位1 [hartree] = 27.2116 [eV] = 4.36 * 10^(-18) [J] = 627.509 [kcal/mol] = 2625.49962 [kJ/mol] = 2.0 [Ry]1 [kcal/mol] = 4.184 [kJ/mol]1 [eV] = 0.0367490 [a.u.] = 1.60217646 * 10^(-19) [J] = 23.06036 [kcal/mol] = 96.48455 [kJ/…