Dataset supporting the paper "Inducing open-shell character in porphyrins through surface-assisted phenalenyl π-extension. J. Am. Chem. Soc 142, 18109 (2020)"
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下载链接：
https://zenodo.org/record/6334671
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资源简介：
Dataset corresponding to theoretical calculations in the paper "Inducing open-shell character in porphyrins through surface-assisted phenalenyl π-extension. J. Am. Chem. Soc 142, 18109 (2020)" DOI: 10.1021/jacs.0c07781.
List of files:
Several folders corresponding to the figures of the paper. They contain:
.siesta files: STM images in WsXM format (http://www.wsxm.eu/) simulated using STMpw (https://doi.org/10.5281/zenodo.3581159).
CONTCAR files: relaxed structures in VASP format. They can be visualized with VESTA (https://jp-minerals.org/vesta/en/).
.agr: grace files (https://plasma-gate.weizmann.ac.il/Grace/).
创建时间：
2022-05-20
