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Structures, IR specra and wavefunctions of acetylene, ethane and their dimers, optimized at the MP2/cc-pVDZ level.

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DataCite Commons2021-10-07 更新2024-07-28 收录
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https://figshare.com/articles/dataset/Structures_IR_specra_and_wavefunctions_of_acetylene_ethane_and_their_dimers_optimized_at_the_MP2_cc-pVDZ_level_/16712935
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资源简介:
XYZ files of optimized structures, JCAMP-DX containing IR spectra of optimized structures and MOLDEN format of wavefunctions for the optimized structures have been deposited at figshare.org under DOI:10.6084/m9.figshare.16712935 and are publicly available as of the date of publication.<br>The files in XYZ format contain optimum structures, energies and zero point energies at the MP2/cc-pVDZ level. Files in MOLDEN format can be analyzed by Multiwfn. Text files contain the values of properties at the critical points found by topology analysis of dimers 7 and 8. In both cases the critical point of interest is #16.
提供机构:
figshare
创建时间:
2021-09-30
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