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QCA TD ID | tig, 1.3.0, 1.3.0 | ELF10 WBO | Chemical Structure | Relative energies | RMSD |
|---|---|---|---|---|---|
3745393 | (TIG5, t69, t69) | 1.003803 |  |  |   |
3745368 | (TIG5, t69, t69) | 0.989518 |  |  |  |
3745649 | (TIG5, t69, t69) | 1.014397 |  |  |  |
3745401 | (TIG5, t69, t69) | 0.975714 |  |  |  |
3745615 | (TIG5, t69, t69) | 1.012633 |  |  |  |
3745657 | (TIG5, t69, t69) | 1.009534 |  |  |  |
3745429 | (TIG5, t69, t69) | 0.976206 |  |  |  |
3745615 | (TIG5, t69, t69) | 1.012633 | | | |
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1762406 | (TIG5, t69, t69) | 1.015252 |  |   |   |
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Legend:
blue licorice - tig_proof_of_concept FF
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One of the frames (frame 6) that shows a deviation in proton position on the neighboring central NH group involved in torsion
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