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Statistical learning goes beyond the d-band model providing the thermochemistry of adsorbates on transition metals Collection home page
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DOI: 10.19061/iochem-bd-1-43
This dataset derived results are published in:
Manuscript title: Statistical learning predicts the thermochemistry of adsorbed species on transition metals beyond the d-band model
Journal: Nat. Commun.
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Collection's Items (Sorted by Submit Date in Descending order): 701 to 720 of 3367
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Feb-2019 | ol-NiZn-2201 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -227.64711365; eV | |||
 | 12-Feb-2019 | ol-OsAg-1112 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -435.97329024; eV | |||
 | 12-Feb-2019 | ol-OsCo-2211 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -501.16057970; eV | |||
 | 12-Feb-2019 | ol-OsCo-2224 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -507.83943672; eV | |||
 | 12-Feb-2019 | ol-OsCo-2225 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -507.66706835; eV | |||
 | 12-Feb-2019 | ol-OsCu-2112 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -457.95292664; eV | |||
 | 12-Feb-2019 | ol-OsCu-2212 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -463.02998523; eV | |||
 | 12-Feb-2019 | ol-OsCu-2302 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -459.36396051; eV | |||
 | 12-Feb-2019 | ol-OsFe-1401 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -505.90197717; eV | |||
 | 12-Feb-2019 | ol-OsPd-1001 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -460.39500785; eV | |||
 | 12-Feb-2019 | ol-OsPd-2001 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -468.18529380; eV | |||
 | 12-Feb-2019 | ol-OsPt-2224 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -503.50360342; eV | |||
 | 12-Feb-2019 | ol-OsPt-2321 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -505.92693866; eV | |||
 | 12-Feb-2019 | ol-OsRe-2314 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -569.97625742; eV | |||
 | 12-Feb-2019 | ol-OsRu-2413 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -535.07437011; eV | |||
 | 12-Feb-2019 | ol-OsZn-1011 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -421.10652978; eV | |||
 | 12-Feb-2019 | ol-OsZn-2311 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -441.44936286; eV | |||
 | 12-Feb-2019 | ol-OsZn-2413 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -444.31736123; eV | |||
 | 12-Feb-2019 | ol-PdAg-2214 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -244.46828836; eV | |||
 | 12-Feb-2019 | ol-PdAg-2421 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -259.59695240; eV |
Collection's Items (Sorted by Submit Date in Descending order): 701 to 720 of 3367
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Subject
- 2018 Principal Component Analysis
- 1094 Alcohols
- 1094 Bilinear model
- 1094 Bilinear regression
- 1094 Biomass upgrade
- 1094 d-band center
- 1094 Principal Component Regression
- 1094 Reduction potential
- 1094 Sugar alcohols
- 1094 Thermochemistry
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Program name
- 3365 vasp
Date issued
- 1 2017
Calculation type
Method
- 1097 DFT