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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-May-2017 | Ru-CS-H2CO_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -446.47231113; eV | ||||
10-May-2017 | Ru-CS-H_(solvated) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | Geometry optimization | - | - | -427.50912667; eV | ||||
10-May-2017 | Ru-CS-H_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -427.08489448; eV | ||||
10-May-2017 | Ru-CS-bare_(solvated) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | Geometry optimization | - | - | -423.50809404; eV | ||||
10-May-2017 | Ru-CS-bare_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -423.06752761; eV | ||||
10-May-2017 | H2O_(solvated) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | Geometry optimization | - | - | -14.51461686; eV | ||||
10-May-2017 | Pd-CS-TS-H2COH-H2CO_(solvated) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | Geometry optimization | - | - | -267.81616780; eV | ||||
10-May-2017 | Ru-CS-TS-H2COH-H2CO_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -449.36652485; eV | ||||
10-May-2017 | Pd-CS-TS-H3COH-H2COH_(solvated) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | Geometry optimization | - | - | -271.74765498; eV | ||||
10-May-2017 | Pd-CS-TS-H2COH-H2CO_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -267.46190569; eV |
Results 11-20 of 147 (Search time: 0.001 seconds).