README File For 'Additional Computational Data to support the University of Southampton Doctoral thesis, Computational Screening of Small-Molecule Organic Semiconductors' Dataset DOI: 10.5258/SOTON/D2169 README Author: Chi Yang Cheng, University of Southampton, ORCID ID 0000-0002-1957-9193 This dataset supports the thesis entitled: Computational Screening of Small-Molecule Organic Semiconductors AWARDED BY: University of Southampton DATE OF AWARD: 2022 DESCRIPTION OF THE DATA Predicted crystal structures and calculated properties. This dataset contains: ./chapter_4/version_1 cif files containing crystal structures within 12 kJmol^-1 from the global minimum crystal structure for the CSPs of the molecules artemisinin (QNGHSU), quinacridone (QNACRD), and CC1 (PUDWUH) for version 1 of the QR structure generator csv files containing calculated data for each crystal structure in the cif files with units of density given in gcm-3 and energy in kJmol^-1 ./chapter_4/version_2 cif files containing crystal structures within 12 kJmol^-1 from the global minimum crystal structure for the CSPs of the molecules artemisinin (QNGHSU), quinacridone (QNACRD), and CC1 (PUDWUH) for version 2 of the QR structure generator csv files containing calculated data for each crystal structure in the cif files with units of density given in gcm-3 and energy in kJmol^-1 ./chapter_6 cif files containing crystal structures within 7 kJmol^-1 from the global minimum crystal structure for the CSPs of the molecules 1A-10A, 1B-10B, and the reference molecules WH5A, WH5B, WH7A, and WH7B csv files containing calculated data for each crystal structure in the cif files with units of density given in gcm-3 and energy in kJmol^-1 txt files containing calculated electron mobilities for each crystal structure in the cif files, values of the mobility are in a list containing the three eigenvalues of the mobility matrix where mobilities are given in units of cm^2(Vs)^-1 ./chapter_7/comparison cif files containing crystal structures within 12 kJmol^-1 from the global minimum crystal structure for the CSPs for pentacene with sampling schemes A, B, C as described in subsection 7.3.3 csv files containing calculated data for each crystal structure in the cif files with units of density given in gcm-3 and energy in kJmol^-1 ./chapter_7/sampling_1 cif files containing crystal structures within 12 kJmol^-1 from the global minimum crystal structure for the CSPs for all 40 molecules in the benchmark test set using the CSP sampling I csv files containing calculated data for each crystal structure in the .cif files with units of density given in gcm-3 and energy in kJmol^-1 ./chapter_7/sampling_2 cif files contain crystal structures within 12 kJmol^-1 from the global minimum crystal structure for the CSPs for all 40 molecules in the benchmark test set using the CSP sampling II csv files contain calculated data for each crystal structure in the .cif files with units of density given in gcm-3 and energy in kJmol^-1 ./chapter_7/MIVSES The crystal structure of MIVSES energy minimised with the FIT force field + distributed multipoles (MIVSES_dmacrys_opt.res) and the crystal structure of MIVSES energy minimised with VASP using the PBE functional (MIVSES_vasp_opt.res) ./chapter_8/ea cif files containing crystal structures within 12 kJmol^-1 from the global minimum crystal structure for the CSPs of all 320 molecules taken to the mobility evaluation stage of the computational screening workflow csv files containing calculated data for each crystal structure in the cif files with units of density given in gcm-3 and energy in kJmol^-1 txt files containing calculated electron mobilities for each crystal structure in the cif files, values of the mobility are in a list containing the three eigenvalues of the mobility matrix where mobilities are given in units of cm^2(Vs)^-1 out files containing the average mobility of the global minimum crystal structure, the weighted average mobility of the predicted crystal structure, the weighted deviation of the predicted crystal structure, and the reorganisation energy of each molecule The top 18 molecules with the largest weighted average mobility 1 - GXBMVMOYCRYRQH-UHFFFAOYSA-N 2 - JTGWKCIYSLOGPR-UHFFFAOYSA-N 3 - OVMHNYHBGUKWNU-UHFFFAOYSA-N 4 - FFDKSCSWCLCSFL-UHFFFAOYSA-N 5 - LTRFGBLJUREEQP-UHFFFAOYSA-N 6 - WCQKEJATMTWSRV-UHFFFAOYSA-N 7 - WYSQJBHJSAUEQU-UHFFFAOYSA-N 8 - WRZVECAMHSSJGK-UHFFFAOYSA-N 9 - MVNUYRGBLZNQKM-UHFFFAOYSA-N 10 - GHUHQJHDMNTVCP-UHFFFAOYSA-N 11 - LNCIEFOETQPAHU-UHFFFAOYSA-N 12 - DNFXOQDSRZWZMY-UHFFFAOYSA-N 13 - NCFSBHKNXIMDRA-UHFFFAOYSA-N 14 - DLNMPPWGEMYBEN-UHFFFAOYSA-N 15 - XDUDWKDMXBRMKQ-UHFFFAOYSA-N 16 - ZAZUWMOVYOSUKP-UHFFFAOYSA-N 17 - MQMGMZJLBQKBTG-UHFFFAOYSA-N 18 - SNFQMSNGXGLDHK-UHFFFAOYSA-N ./chapter_8/expt cif files containing crystal structures within 12 kJmol^-1 from the global minimum crystal structure for the CSPs of the molecules MonoF-IFO (PSMRKPGKXTWGIH-UHFFFAOYSA-N), DiF-IFO (RKDOSEZTTQDVCN-UHFFFAOYSA-N), TriF-IFO (CTICZPMDVYWOKW-UHFFFAOYSA-N), 1a (AAUHGKXJBZEARK-UHFFFAOYSA-N), 2a (TWOIPXRGHHSBQC-UHFFFAOYSA-N), and 2b (OTTNBKVSKMEKPR-UHFFFAOYSA-N) csv files containing calculated data for each crystal structure in the cif files with units of density given in gcm-3 and energy in kJmol^-1 txt files containing calculated electron mobilities for each crystal structure in the cif files, values of the mobility are in a list containing the three eigenvalues of the mobility matrix where mobilities are given in units of cm^2(Vs)^-1 out files containing the average mobility of the global minimum crystal structure, the weighted average mobility of the predicted crystal structure, the weighted deviation of the predicted crystal structure, and the reorganisation energy of each molecule Date of data collection: 10/2018 to 10/2021 Related projects/Funders: EPSRC Centre for Doctoral training in Theory and Modelling in Chemical Sciences (grant EP/L015722/1). IRIDIS High Performance Computing Facility and associated support services at the University of Southampton. UK Materials and Molecular Modelling Hub for computational resources, which is partially funded by EPSRC (EP/P020194/1 and EP/T022213/1). Related publication: C. Y. Cheng, J. E. Campbell and G. M. Day, Chem. Sci., 2020, 11, 4922-4933 C. Y. Cheng and G. M. Day, Manuscript In Preparation Date that the file was created: 04/2022