CompPhotoChem/data_supercharged_motor: Supercharged motor xyz coordinate files
h-martina·
CPC Group
2026
2026/3/18
Switzerland, Geneva
MIT License

数据描述

CompPhotoChem/data_supercharged_motor: Supercharged motor xyz coordinate files

Supercharged motor xyz coordinate files Motor 1 GS-eq contains ground-state equilibrium geometries for isomers A-1, B-1, C-1, D-1, its rotamer D-1', and E-1. TS contains (ground-state) transition state structures TS-BC-1, TS-DC-1, TS-DD'-1, TS-DE-1, and TS-EA-1. CI_10-1 is the minimum energy conical intersection between S0 and S1. Motor 2 GS-eq contains ground-state equilibrium geometries for isomers A-2, B-2, C-2, and E-2. TS contains (ground-state) transition state structures TS-BC-2 and TS-EA-2. Level of theory All ground-state equilibrium geometries and transition state structures were optimized with density functional theory using CAM-B3LYP/6-311G(d,p)/PCM(THF). The minimum energy conical intersection (CI) was optimized with mixed-reference spin-flip time-dependent density functional theory using BHHLYP/def2-TZVP.

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CompPhotoChem/data_supercharged_motor-1.0.zip

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DOI: 10.5281/ZENODO.19086195
zenodo.org
IP: 137.138.76.77
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相关论文

1

A supercharged molecular motor operating by constitutional alteration and proton transfer

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00 p.1-9
Light-driven molecular motors undergo directional motions upon the input of external energy and represent archetypical molecular machines. So far, such motors have functioned via light-induced bond rotations, where directionality is dictated by a fixed source of asymmetry. During the operation cycle...
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10.1038/S41557-026-02141-6
ISSN:1755-4330