Published October 25, 2022
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GO_20, 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
Electron Density Cube file for GO_20 obtained through Linear-Scaling Calculations in CP2K (check https://doi.org/10.1021/acs.jpcb.2c06037)
Files
Files
(9.0 GB)
| Name | Size | |
|---|---|---|
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md5:c464a89c0aefd126ac9ab3e8b282e32e
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53.5 MB | Download |
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md5:894195e707625c54167400bff8702dae
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5.4 MB | Download |
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md5:17e36e3eec4240555477dab2385f7b61
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1.7 MB | Download |
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md5:7a906adb1aedc5a1ad3b5370bf4282d5
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1.7 MB | Download |
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md5:7873787b203741cbc54c64832987aaf2
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1.7 MB | Download |
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md5:5e378916f22ab1e8512d134ff023f1b5
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972.7 kB | Download |
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md5:c72d8f39ab14c7c96acadbdf977c1e4a
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8.9 GB | Download |
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md5:8b6ff330da2ec4627f01bd7dcc8246b7
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36.0 MB | Download |
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md5:81cb205fd0add49a0d3f24380c8ff0ae
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21.3 MB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.jpcb.2c06037 (DOI)