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Electron correlation, basis sets, and the methylene singlet–triplet gap
1.E. A. Carter and W. A. Goddard III, J. Phys. Chem. 90, 998 (1986);
1.E. A. Carter and W. A. Goddard III, J. Am. Chem. Soc. 108, 4746 (1986).
2. kcal/mol is taken from P. R. Bunker, P. Jensen, W. P. Kraemer, and R. Beardsworth, J. Chem. Phys. 85, 3724 (1986), and is corrected for relativistic effects and zero point motion by kcal‐/mol
2.[I. Shavitt, Tetrahedron 41, 1531 (1985)] to arrive at a non relativistic kcal/mol.
3.R. C. Ladner and W. A. Goddard III, J. Chem. Phys. 51, 1073 (1969).
4.(a) W. J. Hunt, T. H. Dunning, Jr., and W. A. Goddard III, Chem. Phys. Lett. 3, 606 (1969);
4.W. A. Goddard III, T. H. Dunning, Jr., and W. J. Hunt, Chem. Phys. Lett. 4, 231 (1969); , Chem. Phys. Lett.
4.W. J. Hunt, W. A. Goddard III, and T. H. Dunning, Jr., Chem. Phys. Lett. 6, 147 (1970); , Chem. Phys. Lett.
4.W. J. Hunt, P. J. Hay, and W. A. Goddard III, J. Chem. Phys. 57, 738 (1972);
4.F. W. Bobrowicz and W. A. Goddard III, in Methods of Electronic Structure Theory, edited by H. F. Schaefer (Plenum, New York, 1977), pp. 79–127;
4.(b) L. G. Yaffe and W. A. Goddard III, Phys. Rev. A 13, 1682 (1976).
5.C. W. Bauschlicher, Jr. and P. R. Taylor, J. Chem. Phys. 85, 5936 (1986).
6.T. H. Dunning, Jr., J. Chem. Phys. 53, 2823 (1970).
7.S. Huzinaga, J. Chem. Phys. 42, 1293 (1965).
8.Excluding the s combination of the 3d functions in the DZP basis leads to an increase in (at all levels reported in Table I) of no more than 0.02 kcal/mol and a destabilization of the total energies by no more than 0.000 28 hartrees (0.18 kcal/mol).
9.R. A. Bair and W. A. Goddard III (submitted).
10.S. Huzinaga and Y. Sakai, J. Chem. Phys. 50, 1371 (1969).
11.L. B. Harding and W. A. Goddard III, Chem. Phys. Lett. 55, 217 (1978).
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