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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Nov-2017 | ss-RhCd-2215 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -282.94088433; eV | ||||
28-Nov-2017 | ss-RhCo-0000 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex | Geometry optimization | - | - | -330.88234027; eV | ||||
28-Nov-2017 | ol-RuPd-0011 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -386.77171889; eV | ||||
28-Nov-2017 | ss-RhCu-2215 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -321.87081603; eV | ||||
28-Nov-2017 | ss-RhCd-0111 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -260.63078571; eV | ||||
28-Nov-2017 | ss-RhCu-0011 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -296.22024200; eV | ||||
28-Nov-2017 | ss-RhCd-0011 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -257.33853547; eV | ||||
28-Nov-2017 | ss-RhFe-0000 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -347.54501744; eV | ||||
28-Nov-2017 | ss-RhAu-2215 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -311.03695459; eV | ||||
28-Nov-2017 | ss-RhCu-0111 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -299.61967894; eV |
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- 2018 Principal Component Analysis
- 1094 Alcohols
- 1094 Bilinear model
- 1094 Bilinear regression
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- 3365 vasp
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- 1097 DFT