general_description: | The record contains raw data pertinent to the publication: On-Surface Synthesis of Non-Benzenoid Nanographenes by Oxidative Ring-Closure and Ring-Rearrangement Reactions T. G. Lohr, J.I. Urgel, K. Eimre, J. Liu, M. Di Giovannantonio, S. Mishra, R. Berger, P. Ruffieux, C. A. Pignedoli, R. Fasel, X. Feng J. Am. Chem. Soc. 142, 31, 13565–13572 (2020). DOI: 10.1021/jacs.0c05668 calculations_geo-opt-pdos-stm.aiida: description: | Full calculation provenance provided by an archive of AiiDA nodes. See https://www.materialscloud.org/ and http://www.aiida.net/. other_calculations: description: Folder containing files related to content: - charge-transfer_CALCS-CP2K.tgz - gaussian_CALCS-GAUSSIAN.tgz - lvl-alignment_CALCS-CP2K.tgz - strain-en_CALCS-CP2K.tgz charge-transfer_CALCS-CP2K.tgz: location: data/other_calculations description: | The file contains the data for the calculations related to other_calculations charge-transfer The calculations were done with CP2K (www.cp2k.org) the file is a compressed tar archive. Details on how the data were obtained are provided in: 10.1021/jacs.0c05668 gaussian_CALCS-GAUSSIAN.tgz: location: data/other_calculations description: | The file contains the data for the calculations related to other_calculations gaussian The calculations were done with Gaussian (www.gaussian.com) the file is a compressed tar archive. Details on how the data were obtained are provided in: 10.1021/jacs.0c05668 lvl-alignment_CALCS-CP2K.tgz: location: data/other_calculations description: | The file contains the data for the calculations related to other_calculations lvl-alignment The calculations were done with CP2K (www.cp2k.org) the file is a compressed tar archive. Details on how the data were obtained are provided in: 10.1021/jacs.0c05668 strain-en_CALCS-CP2K.tgz: location: data/other_calculations description: | The file contains the data for the calculations related to other_calculations strain-en The calculations were done with CP2K (www.cp2k.org) the file is a compressed tar archive. Details on how the data were obtained are provided in: 10.1021/jacs.0c05668