Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]

For the molecules Be 2 , F 2 , and P 2 of Table For these broken-symmetry solutions, the UHF atomization energies become 17, 220, and 141 kcalmol, respectively, and the mean absolute error of all the UHF atomization energies becomes 69.8 kcalmol.

Перевод пока недоступен