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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-May-2017 | Pd-CS-H2O_(solvated) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | Geometry optimization | - | - | -256.48286163; eV | ||||
10-May-2017 | Ru-CS-H2O_(solvated) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | Geometry optimization | - | - | -438.63110476; eV | ||||
10-May-2017 | H3COH_(solvated) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | N/A | - | - | -30.45668531; eV | ||||
10-May-2017 | Pd-CS-TS-H3COH-H3CO_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -271.05861842; eV | ||||
10-May-2017 | Pd-CS-TS-H3CO-H2CO_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -267.33728944; eV | ||||
10-May-2017 | Pt-S5WR-H2COH_(solvated) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | Geometry optimization | - | - | -744.13960587; eV | ||||
10-May-2017 | Pt-S5WR-H2O_(solvated) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | Geometry optimization | - | - | -727.94395543; eV | ||||
10-May-2017 | Pt-S5WR-H3CO_(solvated) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | Geometry optimization | - | - | -743.42275317; eV | ||||
10-May-2017 | Pt-S5WR-H2COH_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -741.11760578; eV | ||||
10-May-2017 | Ru-CS-H3COH_(solvated) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | Geometry optimization | - | - | -454.79783983; eV |
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