Published October 12, 2024
| Version v2
Dataset
Open
Data for "A combined experimental and computational exploration of heteroleptic cis-Pd2L2L'2 nanocages through geometric complementarity"
Authors/Creators
- 1. Politecnico di Torino
Description
In the following subdirectories are the input and output of GFN2-xTB and DFT calculations for this publication:
Published: https://doi.org/10.1002/chem.202403336
Code repository: github.com/andrewtarzia/simple_het_construction
Zenodo code DOI: 10.5281/zenodo.13649229
data directory:
- a spreadsheet with all final energy values and exchange energy calculations
- CSD Survey data, NPd_survey_data_261119.csv, for Pd centres
Naming convention for file conversions:
- l1: 1DBF
- l2: 1Ph
- l3: 1Th
- la: 2DBF
- lb: 2Py
- lc: 2Ph
- ld: 2Th
Structure naming convention:
- mX indicates a homoleptic cage with X Pd atoms, cis/trans are the cis/trans heteroleptic cages, respectively
structures/xtb directory:
- contains the structures from GFN2-xTB/ALPB(DMSO) optimisations of stk-generated structures
structures/opt_*METHOD*_SP_*METHOD*_06-02-2024 directories:
- All DFT was run by Victor Posligua
- contains the input files (.com), output files (.log) and structure files (.xyz/.mol) of DFT optimisations and single point energy calculations with each method
- When the opt method and SP method are the same, the final structure is included in .mol and .xyz formats
- However, if opt method is different from the SP method, the final structure is not included because only a single-point energy calculation was run.
- For example, there are no .mol or .xyz files for 'opt_PBE0_SP_B3LYP_06-02-2024’ since the structure is already in 'opt_PBE0_SP_PBE0_06-02-2024’.
- you’ll find 8 different folders:
- opt_PBE0_SP_PBE0_06-02-2024
- opt_PBE0_SP_B3LYP_06-02-2024
- opt_PBE0_SP_B97D3_06-02-2024
- opt_PBE0_SP_HSE_06-02-2024
- opt_B3LYP_SP_B3LYP_06-02-2024
- opt_B97D3_SP_B97D3_06-02-2024
- opt_HSE_SP_HSE_06-02-2024
- opt_GFN2-xTB_SP_PBE0_06-02-2024
Files
tarzia_lewis_2024_revised.zip
Files
(11.7 MB)
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Additional details
Additional titles
- Other
- tarzia_lewis_2024