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C2pTiS5 twist boat conformer G = -3227.124729 (-3227.141839 for chair) DG = +10.74 NBO7 NEDA TTotal Interaction (E) : -110.838

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Auteur principal: Rzepa, Henry
Format: Recurso digital
Publié: Zenodo 2026
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InChI=1S/2C5H5.S5.Ti/c2*1-2-4-5-3-1;1-3-5-4-2;/h2*1-5H;;
VDGLPQUIYSJBMB-UHFFFAOYSA-N
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author Rzepa, Henry
author_facet Rzepa, Henry
contents Gaussian 16 (C01) calculation
format Recurso digital
id zenodo_https___doi_org_10_5281_zenodo_19367839
institution Zenodo
language
publishDate 2026
publisher Zenodo
record_format zenodo
spellingShingle C2pTiS5 twist boat conformer G = -3227.124729 (-3227.141839 for chair) DG = +10.74 NBO7 NEDA TTotal Interaction (E) : -110.838
Rzepa, Henry
InChI=1S/2C5H5.S5.Ti/c2*1-2-4-5-3-1;1-3-5-4-2;/h2*1-5H;;
VDGLPQUIYSJBMB-UHFFFAOYSA-N
Gaussian 16 (C01) calculation
title C2pTiS5 twist boat conformer G = -3227.124729 (-3227.141839 for chair) DG = +10.74 NBO7 NEDA TTotal Interaction (E) : -110.838
topic InChI=1S/2C5H5.S5.Ti/c2*1-2-4-5-3-1;1-3-5-4-2;/h2*1-5H;;
VDGLPQUIYSJBMB-UHFFFAOYSA-N
url https://doi.org/10.5281/zenodo.19367839

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