Solute-solvent clusters
Changed Reorganized solute and solute.solvent to heterogeneous and homogeneous . Moved selected ABCluster structures into the abc folders instead of having them separate. Added Methanol 20mers from Pires & Deturi (DOI: 10.1021/ct600348x) and Yao et al (DOI: 10.1063/1.4973380). Packmol generated...
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Online Access: | https://dx.doi.org/10.5281/zenodo.5975479 https://zenodo.org/record/5975479 |
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ftdatacite:10.5281/zenodo.5975479 2023-05-15T17:53:43+02:00 Solute-solvent clusters Maldonado, Alex M. Keith, John A. 2022 https://dx.doi.org/10.5281/zenodo.5975479 https://zenodo.org/record/5975479 unknown Zenodo https://github.com/keithgroup/solute-solvent-clusters/tree/v2.0.0 https://github.com/keithgroup/solute-solvent-clusters/tree/v2.0.0 https://dx.doi.org/10.5281/zenodo.5975478 Open Access Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode cc-by-4.0 info:eu-repo/semantics/openAccess CC-BY Dataset dataset 2022 ftdatacite https://doi.org/10.5281/zenodo.5975479 https://doi.org/10.5281/zenodo.5975478 2022-03-10T10:49:16Z Changed Reorganized solute and solute.solvent to heterogeneous and homogeneous . Moved selected ABCluster structures into the abc folders instead of having them separate. Added Methanol 20mers from Pires & Deturi (DOI: 10.1021/ct600348x) and Yao et al (DOI: 10.1063/1.4973380). Packmol generated structures of 30h2o, 112h2o, 140h2o, 30mecn, 39mecn, 30meoh, 50meoh, and 62meoh. ORCA MP2/def2-TZVP energy+gradient calculation of Yoo et al. boat-b 16mer. Methanol 4-6mer minima from Boyd et al. (DOI: 10.1021/ct6002912) with MP2/def2-TZVP engrads. Acetonitrile 4-6mer minima from Malloum et al. (DOI: 10.1002/qua.26222) with MP2/def2-TZVP engrads. Water 16mer minima from Yoo et al. (DOI: 10.1021/jz101245s) with RI-MP2/def2-TZVP engrad. Water 4-6mer minima from Temelso et al. (DOI: 10.1021/jp2069489) with MP2/def2-TZVP engrads. 20 Angstrom box of water from GROMACS solvate. Removed Moved 12h2o.su.etal monomers, dimers, and trimers to another repository. Dataset Orca DataCite Metadata Store (German National Library of Science and Technology) |
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Open Polar |
collection |
DataCite Metadata Store (German National Library of Science and Technology) |
op_collection_id |
ftdatacite |
language |
unknown |
description |
Changed Reorganized solute and solute.solvent to heterogeneous and homogeneous . Moved selected ABCluster structures into the abc folders instead of having them separate. Added Methanol 20mers from Pires & Deturi (DOI: 10.1021/ct600348x) and Yao et al (DOI: 10.1063/1.4973380). Packmol generated structures of 30h2o, 112h2o, 140h2o, 30mecn, 39mecn, 30meoh, 50meoh, and 62meoh. ORCA MP2/def2-TZVP energy+gradient calculation of Yoo et al. boat-b 16mer. Methanol 4-6mer minima from Boyd et al. (DOI: 10.1021/ct6002912) with MP2/def2-TZVP engrads. Acetonitrile 4-6mer minima from Malloum et al. (DOI: 10.1002/qua.26222) with MP2/def2-TZVP engrads. Water 16mer minima from Yoo et al. (DOI: 10.1021/jz101245s) with RI-MP2/def2-TZVP engrad. Water 4-6mer minima from Temelso et al. (DOI: 10.1021/jp2069489) with MP2/def2-TZVP engrads. 20 Angstrom box of water from GROMACS solvate. Removed Moved 12h2o.su.etal monomers, dimers, and trimers to another repository. |
format |
Dataset |
author |
Maldonado, Alex M. Keith, John A. |
spellingShingle |
Maldonado, Alex M. Keith, John A. Solute-solvent clusters |
author_facet |
Maldonado, Alex M. Keith, John A. |
author_sort |
Maldonado, Alex M. |
title |
Solute-solvent clusters |
title_short |
Solute-solvent clusters |
title_full |
Solute-solvent clusters |
title_fullStr |
Solute-solvent clusters |
title_full_unstemmed |
Solute-solvent clusters |
title_sort |
solute-solvent clusters |
publisher |
Zenodo |
publishDate |
2022 |
url |
https://dx.doi.org/10.5281/zenodo.5975479 https://zenodo.org/record/5975479 |
genre |
Orca |
genre_facet |
Orca |
op_relation |
https://github.com/keithgroup/solute-solvent-clusters/tree/v2.0.0 https://github.com/keithgroup/solute-solvent-clusters/tree/v2.0.0 https://dx.doi.org/10.5281/zenodo.5975478 |
op_rights |
Open Access Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode cc-by-4.0 info:eu-repo/semantics/openAccess |
op_rightsnorm |
CC-BY |
op_doi |
https://doi.org/10.5281/zenodo.5975479 https://doi.org/10.5281/zenodo.5975478 |
_version_ |
1766161425257988096 |