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tinker.key: final valence parameters for the organic molecules
xyz: organic molecules in tinker xyz format
chargeflux
polarizability
CCSD_POLAR.XYZ: CCSD molecular polarizability for 7211 molecules, taken from QM7b database [1]
EXPT_POLAR.XYZ: Experimental molecular polarizability for 422 molecules, taken from [2]. The molecular geometry was optimized at MP2/6-31G* level of theory.
MP2_POLAR.XYZ: MP2 molecular polarizability for 73 neutral molecules. Geometry at MP2/6-31G* and molecular polarizability at aug-cc-pvtz level of theory, respectively.
MP2_POLAR_CHARGED.XYZ: MP2 molecular polarizability for 70 charged molecules. Geometry at MP2/6-31G* and molecular polarizability at aug-cc-pvtz level of theory, respectively.
nonbonded
High-level QM data
Experimental data
References
Wilkins, D. M.; Grisafi, A.; Yang, Y.; Lao, K. U.; DiStasio, R. A.; Ceriotti, M., Accurate molecular polarizabilities with coupled cluster theory and machine learning. Proceedings of the National Academy of Sciences 2019, 116 (9), 3401-3406.
Bosque, R.; Sales, J., Polarizabilities of Solvents from the Chemical Composition. Journal of Chemical Information and Computer Sciences 2002, 42 (5), 1154-1163