Published October 25, 2022
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GO_30, 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_30 obtained through Linear-Scaling Calculations in CP2K (check https://doi.org/10.1021/acs.jpcb.2c06037)
Files
Files
(8.7 GB)
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md5:7df0769b2bf7112af9e921c8c9225be5
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43.8 MB | Download |
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md5:0d335e79de26b57204b2f016c09d0ce5
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4.6 MB | Download |
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md5:cc5800f00b4bf8b757c3cba2b955018c
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1.5 MB | Download |
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md5:af65f04d6f153a1259dfdab9d6d121b9
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1.5 MB | Download |
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md5:08ac153be6c3839fb04fa8a3f196377a
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1.5 MB | Download |
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md5:fc7b5c3ecd4fb7b16f5ed4c7a81c04e4
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833.3 kB | Download |
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md5:802f83c8bb2e5a22d26ee85c73dcde1f
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8.6 GB | Download |
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md5:a699c6283a24dffda9dd1054281d3183
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29.7 MB | Download |
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md5:dccd1a8d051f382fd81680d197cdb8d9
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17.1 MB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.jpcb.2c06037 (DOI)