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  • We present a set of 40 noncovalent complexes of organic halides, halohydrides, and halogen molecules where the halogens participate in a variety of interaction types. The set, named X40, covers electrostatic interactions, London dispersion, hydrogen bonds, halogen bonding, halogen?pi interactions, and stacking of halogenated aromatic molecules. Interaction energies at equilibrium geometries were calculated using a composite CCSD(T)/CBS scheme where the CCSD(T) contribution is calculated using triple-zeta basis sets with diffuse functions on all atoms but hydrogen. For each complex, we also provide 10 points along the dissociation curve calculated at the CCSD(T)/CBS level. We use this accurate reference to assess the accuracy of selected post-HF methods.
  • We present a set of 40 noncovalent complexes of organic halides, halohydrides, and halogen molecules where the halogens participate in a variety of interaction types. The set, named X40, covers electrostatic interactions, London dispersion, hydrogen bonds, halogen bonding, halogen?pi interactions, and stacking of halogenated aromatic molecules. Interaction energies at equilibrium geometries were calculated using a composite CCSD(T)/CBS scheme where the CCSD(T) contribution is calculated using triple-zeta basis sets with diffuse functions on all atoms but hydrogen. For each complex, we also provide 10 points along the dissociation curve calculated at the CCSD(T)/CBS level. We use this accurate reference to assess the accuracy of selected post-HF methods. (en)
Title
  • Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules
  • Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules (en)
skos:prefLabel
  • Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules
  • Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules (en)
skos:notation
  • RIV/61989592:15310/12:33142584!RIV13-MSM-15310___
http://linked.open...avai/riv/aktivita
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  • I, P(ED2.1.00/03.0058), P(GBP208/12/G016)
http://linked.open...iv/cisloPeriodika
  • 11
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  • 124692
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  • RIV/61989592:15310/12:33142584
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  • benchmark calculations; noncovalent interactions; halogenated molecules (en)
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  • US - Spojené státy americké
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  • [754DAFB1E23E]
http://linked.open...i/riv/nazevZdroje
  • Journal of Chemical Theory and Computation
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http://linked.open...v/svazekPeriodika
  • 8
http://linked.open...iv/tvurceVysledku
  • Hobza, Pavel
  • Riley, Kevin Eugene
  • Řezáč, Jan
http://linked.open...ain/vavai/riv/wos
  • 000311191900029
issn
  • 1549-9618
number of pages
http://bibframe.org/vocab/doi
  • 10.1021/ct300647k
http://localhost/t...ganizacniJednotka
  • 15310
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