TY - JOUR

T1 - Benchmark-Quality Semiexperimental Structural Parameters of van der Waals Complexes

AU - Kraus, P.

AU - Obenchain, D. A.

AU - Frank, I.

N1 - Publisher Copyright: © 2018 American Chemical Society. Copyright: Copyright 2018 Elsevier B.V., All rights reserved.

PY - 2018/2/1

Y1 - 2018/2/1

N2 - Accurate data sets including noncovalent interactions have become essential for benchmarking computational methods. However, while there is much focus on obtaining an accurate description of relative energies, reliable prediction of accurate equilibrium geometries is also important. To facilitate the benchmarking of computed geometries, the current work includes an accurate data set of semiexperimental equilibrium geometries of noncovalent complexes that can be directly compared to ab initio data. The structures are based on high-accuracy spectroscopic data, combined with vibrational corrections at the double-hybrid density functional level. The current work is designed to complement available data sets of semiexperimental geometries of small rigid molecules and ab initio geometries of complexes. The benchmark-quality data comprises 16 complexes and includes dispersion interactions, hydrogen bonding, CH/π⋯π interactions, and trimers. In addition to the reference data, accurate counterpoise-corrected geometries have been obtained up to the CCSD level, along with interaction energies. A short overview of the performance of computational methods, including dispersion-corrected B3LYP and B2PLYP functionals, is also included.

AB - Accurate data sets including noncovalent interactions have become essential for benchmarking computational methods. However, while there is much focus on obtaining an accurate description of relative energies, reliable prediction of accurate equilibrium geometries is also important. To facilitate the benchmarking of computed geometries, the current work includes an accurate data set of semiexperimental equilibrium geometries of noncovalent complexes that can be directly compared to ab initio data. The structures are based on high-accuracy spectroscopic data, combined with vibrational corrections at the double-hybrid density functional level. The current work is designed to complement available data sets of semiexperimental geometries of small rigid molecules and ab initio geometries of complexes. The benchmark-quality data comprises 16 complexes and includes dispersion interactions, hydrogen bonding, CH/π⋯π interactions, and trimers. In addition to the reference data, accurate counterpoise-corrected geometries have been obtained up to the CCSD level, along with interaction energies. A short overview of the performance of computational methods, including dispersion-corrected B3LYP and B2PLYP functionals, is also included.

UR - http://www.scopus.com/inward/record.url?scp=85041450916&partnerID=8YFLogxK

U2 - 10.1021/acs.jpca.7b10797

DO - 10.1021/acs.jpca.7b10797

M3 - Article

C2 - 29301068

AN - SCOPUS:85041450916

VL - 122

SP - 1077

EP - 1087

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 4

ER -