Published October 25, 2022
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GO_26, files from linear-scaling DFT and non-bonded parameters calculations
Authors/Creators
- 1. LAQV/Requimte, Departamento de Química e Bioquímica, Faculdade de Ciências da Universidade do Porto, Rua do Campo Alegre, s/n, 4169-007 Porto, Portugal
Contributors
Researcher (2):
Supervisor (2):
- 1. LAQV/Requimte, Departamento de Química e Bioquímica, Faculdade de Ciências da Universidade do Porto, Rua do Campo Alegre, s/n, 4169-007 Porto, Portugal
Description
Coordinates, topology, electron density cube file and files from Chargemol analysis for GO_26 obtained through Linear-Scaling Calculations in CP2K (check https://doi.org/10.1021/acs.jpcb.2c06037)
Files
Files
(8.8 GB)
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md5:abb8d57dd6ba890764ffca7d037294af
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46.1 MB | Download |
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md5:d05cbd80b5e11f051acc4dcf2fc60ec3
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4.8 MB | Download |
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md5:0e28a1e0d3c6ec25b5f362a055fedabf
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1.6 MB | Download |
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md5:a4dd69cb86daff66dac443f0024348d6
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1.6 MB | Download |
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md5:8287692a9f2d89d5328d6736af37378d
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1.6 MB | Download |
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md5:30c974c70fda12bdbbf442cbdb87eec6
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873.6 kB | Download |
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md5:5e5e5455facfabf3f6eadbfff8733c42
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31.6 MB | Download |
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md5:9eda96d4b18e3eda08dca79c847a4792
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18.1 MB | Download |
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md5:b1d616409160ebd6cb5e034bdc839a80
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8.7 GB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.jpcb.2c06037 (DOI)