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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-PdCu-2225 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -264.84028353; eV | |||
![]() | 12-Feb-2019 | ss-RhRe-2401 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -433.07623552; eV | |||
![]() | 12-Feb-2019 | ss-CdCu-2423 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -113.19716447; eV | |||
![]() | 12-Feb-2019 | ss-RhNi-2001 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -327.64637465; eV | |||
![]() | 12-Feb-2019 | ss-AuIr-2322 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -247.05240304; eV | |||
![]() | 12-Feb-2019 | ss-AuIr-2611 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -252.96469738; eV | |||
![]() | 12-Feb-2019 | ss-AuPd-2314 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -210.60432610; eV | |||
![]() | 12-Feb-2019 | ss-AuOs-2412 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -266.82540134; eV | |||
![]() | 12-Feb-2019 | ss-AgIr-2201 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -210.43072061; eV | |||
![]() | 12-Feb-2019 | ss-RuOs-2325 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -491.26873357; eV |
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Subject
- 1094 Bilinear model
- 1094 Bilinear regression
- 1094 Biomass upgrade
- 1094 Principal Component Regression
- 1094 Reduction potential
- 1094 Sugar alcohols
- 1094 Thermochemistry
- 1094 Transition Metals
Method
- 1094 DFT