Data set with ab initio CH3Cl potential energy surface

The data set with ab initio 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]. 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].Files in CH3Cl_PES.zip:geom.dat - geometries of CH3Cl in internal coordinatesxyz.dat - geometries of CH3Cl in Cartesian coordinates (in Angstrom)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/CBSSR.dat - scalar relativistic (SR) effectsCV.dat - energy corrections to account for core-valence electron correlationHO.dat - higher-order coupled cluster terms beyond perturbative triplesDBOC.dat - diagonal Born-Oppenheimer correctionsTBE.dat - theoretical best estimate of ab initio energiesEvery 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), tetaij 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.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 C3v 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.