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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 12-Feb-2019 | ss-ZnOs-2321 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -211.12716249; eV | |||
![]() | 12-Feb-2019 | ss-ZnIr-2521 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -198.39647245; eV | |||
![]() | 12-Feb-2019 | ss-RuFe-2316 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -444.85203118; eV | |||
![]() | 12-Feb-2019 | ss-ZnCu-2122 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -118.73190135; eV | |||
![]() | 12-Feb-2019 | ss-ZnIr-2121 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -182.94360657; eV | |||
![]() | 12-Feb-2019 | ss-RuRh-2112 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -426.29034966; eV | |||
![]() | 12-Feb-2019 | ss-RuZn-1401 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -345.97562257; eV | |||
![]() | 12-Feb-2019 | ss-ZnPt-1301 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -140.31144671; eV | |||
![]() | 12-Feb-2019 | ss-ZnRu-1311 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -174.34479538; eV | |||
![]() | 12-Feb-2019 | ss-RuCu-2621 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -401.37196802; eV |
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Subject
- 1094 Bilinear model
- 1094 Biomass upgrade
- 1094 d-band center
- 1094 Principal Component Analysis
- 1094 Principal Component Regression
- 1094 Sugar alcohols
- 1094 Thermochemistry
Method
- 1094 DFT