Fig xA Initial state specified vi xA xA xA ji

Table 1.
Comparison of geometries and energies at the key stationary points between different interpolation methods. Energies Omecamtiv mecarbil in kcal/mol relative to the N + H2, and the bond lengths and bond angles are in a0 and degrees, respectively.FeaturePropertySplineaHybridNH2RN–H1.9231.927RH–H3.0023.019E−128.93−128.94N + H2RH–H1.4021.402E0.000.00NH + HRN–H1.9581.958E−29.30−29.30C2v barrier N–H2RH–H1.4191.417RN–H23.9443.941E1.9481.947aReference [35].Full-size tableTable optionsView in workspaceDownload as CSV
Table 2.
The root mean square (RMS) error of the hybrid scheme at the ab initio points, under different energy upper bounds. Energies are relative to the N + H2. RMS errors are given in kcal/mol.Energy upper boundInfinity7.0 eV5.0 eV3.0 eVNumber of points25,14122,25621,52019,822RMS error0.8890.6420.6080.358Full-size tableTable optionsView in workspaceDownload as CSV