Solute-solvent clusters

• Main Authors: Maldonado, Alex M., Keith, John A.
• Format: Dataset
• Language: unknown
• Published: Zenodo 2022
• Subjects: Orca
• Online Access: https://dx.doi.org/10.5281/zenodo.5975479; https://zenodo.org/record/5975479

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.