Details
| Original language | English |
|---|---|
| Pages (from-to) | 1077-1087 |
| Number of pages | 11 |
| Journal | Journal of Physical Chemistry A |
| Volume | 122 |
| Issue number | 4 |
| Early online date | 19 Jan 2018 |
| Publication status | Published - 1 Feb 2018 |
Abstract
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.
ASJC Scopus subject areas
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of Physical Chemistry A, Vol. 122, No. 4, 01.02.2018, p. 1077-1087.
Research output: Contribution to journal › Article › Research › peer review
}
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 -