Data set with ab initio CH3Cl potential energy surface

The data set with <i>ab initio</i> CH₃Cl potential energy surface used in [P. O. Dral, A. Owens, A. Dral, G. Csányi, Hierarchical Machine Learning of Potential Energy Surfaces. J. Chem. Phys. 2020, 152, 204110]. <br><br>Original publication describing most of this data set is [A. Owens, S. N. Yurchenko, A. Yachmenev, J. Tennyson, W. Thiel, Accurate ab initio vibrational energies of methyl chloride. J. Chem. Phys. 2015, 142, 244306].<br><br>Files in CH3Cl_PES.zip:geom.dat - geometries of CH3Cl in internal coordinatesxyz.dat - geometries of CH3Cl in Cartesian coordinates (in Angstrom)<br>MP2.dat - energies at MP2/aug-cc-pVQZVTZ.dat - energies at CCSD(T)-F12b/cc-pVTZ-F12VQZ.dat - energies at CCSD(T)-F12b/cc-pVQZ-F12CBS.dat - energies at CCSD(T)-F12b/CBS<br>SR.dat - scalar relativistic (SR) effects<br>CV.dat - energy corrections to account for core-valence electron correlation<br>HO.dat - higher-order coupled cluster terms beyond perturbative triples<br>DBOC.dat - diagonal Born-Oppenheimer corrections<br>TBE.dat - theoretical best estimate of ab initio energies<br>Every file contains data for 44819 geometries given in the same order.Every line of geom.dat defines one geometry in internal coordinates given in the order r(C-Cl), r(C-H1), r(C-H2), r(C-H3), beta(Cl-C-H1), beta(Cl-C-H2), beta(Cl-C-H3), teta₁₂, teta13. r denotes internuclear distance (in Angstrom), beta denotes bond angles (in degrees), teta_ij denotes dihedral angle (in degrees) between adjacent planes containing HiCCl and HjCCl. See also [A. Owens, S. N. Yurchenko, A. Yachmenev, J. Tennyson, W. Thiel, Accurate ab initio vibrational energies of methyl chloride. J. Chem. Phys. 2015, 142, 244306] for definitions.<br><br>As a near-equilibrium geometry used for generating molecular descriptors in [P. O. Dral, A. Owens, A. Dral, G. Csányi, Hierarchical Machine Learning of Potential Energy Surfaces. J. Chem. Phys., 152, 204110] as described in [P. O. Dral, A. Owens, S. N. Yurchenko, W. Thiel, J. Chem. Phys. 2017, 146, 244108] and [P. O. Dral, J. Comput. Chem. 2019, 40, 2339–2347], the C_3v symmetrical geometry of CH₃Cl was used with r(C-Cl) = 1.7773 A, r(C-H) = 1.0839 A, beta = 108.49 degrees, teta = 120.00 degrees.