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. Author manuscript; available in PMC: 2018 Feb 7.
Published in final edited form as: J Chem Phys. 2017 Feb 7;146(5):054304. doi: 10.1063/1.4974993

Table II.

The values of the RMSE of the fit with respect to to ab initio energies calculated for the given values of the intermolecular coordinates (r, s) and for three intervals of the interaction energy. The only point from the intermolecular grid not given in the table is (rc, sc) = (1.474, 2.165) bohr. In this case the calculated RMSE values are 0.16, 0.81, and 0.35 cm−1 for (−∞, 0], (0, 1000), and (−∞, 1000) ranges of the interaction energy, respectively. All energies are given in cm−1 and distances in bohr.

r\s 1.90 1.99 2.13 2.30 2.45
energy range (−∞, 0)

0.95 0.16 0.13 0.11 0.11 0.15
1.20 0.14 0.13 0.12 0.11 0.11
1.40 0.16 0.15 0.14 0.13 0.12
1.67 0.19 0.19 0.18 0.17 0.16
2.05 0.24 0.23 0.22 0.22 0.23

energy range (0, 1000)

0.95 0.97 0.91 1.00 0.93 1.07
1.20 1.13 1.12 1.11 1.12 1.09
1.40 1.15 0.95 0.82 0.78 0.74
1.67 1.48 1.54 1.61 1.49 1.44
2.05 2.32 2.03 2.26 2.53 3.29

energy range (−∞, 1000)

0.95 0.41 0.39 0.42 0.39 0.46
1.20 0.48 0.47 0.46 0.47 0.46
1.40 0.49 0.41 0.36 0.34 0.32
1.67 0.62 0.65 0.67 0.62 0.60
2.05 0.98 0.85 0.96 1.05 1.34