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| Main Authors: | , |
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| Format: | Recurso digital |
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Zenodo
2026
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| Online Access: | https://doi.org/10.5281/zenodo.19086195 |
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Table of Contents:
- <h1>Supercharged motor xyz coordinate files</h1> <div dir="auto"> <h2>Motor 1</h2> <a href="https://github.com/CompPhotoChem/data_supercharged_motor#motor-1"></a></div> <ul> <li><strong>GS-eq</strong> contains ground-state equilibrium geometries for isomers A-1, B-1, C-1, D-1, its rotamer D-1', and E-1.</li> <li><strong>TS</strong> contains (ground-state) transition state structures TS-BC-1, TS-DC-1, TS-DD'-1, TS-DE-1, and TS-EA-1.</li> <li><strong>CI_10-1</strong> is the minimum energy conical intersection between S0 and S1.</li> </ul> <div dir="auto"> <h2>Motor 2</h2> <a href="https://github.com/CompPhotoChem/data_supercharged_motor#motor-2"></a></div> <ul> <li><strong>GS-eq</strong> contains ground-state equilibrium geometries for isomers A-2, B-2, C-2, and E-2.</li> <li><strong>TS</strong> contains (ground-state) transition state structures TS-BC-2 and TS-EA-2.</li> </ul> <div dir="auto"> <h2>Level of theory</h2> <a href="https://github.com/CompPhotoChem/data_supercharged_motor#level-of-theory"></a></div> <ul> <li>All ground-state equilibrium geometries and transition state structures were optimized with density functional theory using CAM-B3LYP/6-311G(d,p)/PCM(THF).</li> <li>The minimum energy conical intersection (CI) was optimized with mixed-reference spin-flip time-dependent density functional theory using BHHLYP/def2-TZVP.</li> </ul>