Data for "Investigation of vibrational changes due to adsorption of glycine on gold" ...
The dataset includes output files from the various simulations presented in the manuscript. The directories can be found in as in the table in the ReadMe.pdf file. The data is split into the neutral molecule and zwitterion directories. These are then subdivided into the isolated molecule, and molecu...
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| Format: | Dataset |
| Language: | unknown |
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University of Strathclyde
2023
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| Online Access: | https://dx.doi.org/10.15129/4110f215-e166-4d62-a6ad-2da7c72b185d https://pureportal.strath.ac.uk/en/datasets/4110f215-e166-4d62-a6ad-2da7c72b185d |
| Summary: | The dataset includes output files from the various simulations presented in the manuscript. The directories can be found in as in the table in the ReadMe.pdf file. The data is split into the neutral molecule and zwitterion directories. These are then subdivided into the isolated molecule, and molecules bound to two, four, six and 20 atomic gold clusters. For the neutral molecule, edge and facet configurations were also considered and these were run with ORCA 4.2. The next division is for the basis set, and finally the different types of calculations and analysis output files. ... |
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