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ZENODO
Dataset . 2025
License: CC BY
Data sources: ZENODO
ZENODO
Dataset . 2025
License: CC BY
Data sources: Datacite
ZENODO
Dataset . 2025
License: CC BY
Data sources: Datacite
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Claim

XYZ file of geometry optimized structure of CPTA-OH

Research datakeyboard_double_arrow_right Dataset 08 May 2025Publisher:Zenodo
Authors: Chang, Xingmao; Redman, Ashley J.; Zedler, Linda; Blechschmidt, Louis; Sacristán-Martín, Adriana; Schwer, Fabian; imaz, inhar; +5 Authors

doi: 10.5281/zenodo.15365307 , 10.5281/zenodo.15365308

XYZ file of geometry optimized structure of CPTA-OH

Abstract

The molecular geometry of CPTA-OH was optimized without constraints, and the resulting structure was validated through vibrational frequency analysis.The B97D3 functional combined with the 6-31G(d,p) basis set was employed, incorporating empirical dispersion corrections via Grimme’s GD3BJ model with Becke-Johnson damping.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
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