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/CBS
SR.dat - scalar relativistic (SR) effects
CV.dat - energy corrections to account for core-valence electron correlation
HO.dat - higher-order coupled cluster terms beyond perturbative triples
DBOC.dat - diagonal Born-Oppenheimer corrections
TBE.dat - theoretical best estimate of ab initio energies
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), 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.