Viewpoint: Yes, properly used, computational chemistry can be a reliable guide to the properties of novel compounds.

Viewpoint: No, computational chemistry is not a reliable guide to the properties of novel compounds.

In 1897, British physicist J. J. Thomson announced the discovery of the electron. Fourteen years later, New Zealander Ernest Rutherford, working at the University of Manchester, astounded the physics world by demonstrating that all the positive charge in the atom is concentrated in a tiny nucleus. Rutherford's discovery was unsettling because the laws of Newton's mechanics and the more recently discovered laws of electricity and magnetism were utterly inconsistent with the existence of stable arrays of electrons either standing still or moving around a nucleus. Over the next 20 years, physicists, notably Bohr, Heisenberg, Schrödinger, Dirac, and Pauli, developed quantum mechanics...