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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Feb-2019 | sa-IrNi-2601 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -445.33411175; eV | |||
 | 12-Feb-2019 | ss-RuFe-1011 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -425.08233479; eV | |||
 | 12-Feb-2019 | ss-OsRe-1111 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -555.59878776; eV | |||
 | 12-Feb-2019 | ss-RuZn-1001 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -331.38789097; eV | |||
 | 12-Feb-2019 | ss-NiCu-2414 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -269.06979081; eV | |||
 | 12-Feb-2019 | ss-CuZn-2413 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -179.09208658; eV | |||
 | 12-Feb-2019 | ss-NiPd-2501 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -278.11069686; eV | |||
 | 12-Feb-2019 | ss-IrNi-2601 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -407.24664408; eV | |||
 | 12-Feb-2019 | sa-CuPt-2413 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -213.99291458; eV | |||
 | 12-Feb-2019 | ss-CdRh-2321 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -153.05216729; eV |
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- 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
- 1094 Transition Metals
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- 1094 DFT