Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-May-2017 | Pt-S5WR-H3COH_(solvated) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | Geometry optimization | - | - | -744.02749480; eV | |||
 | 10-May-2017 | Pd-CS-bare_(solvated) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | Geometry optimization | - | - | -241.34069578; eV | |||
 | 10-May-2017 | Pd-CS-bare_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -241.23042085; eV | |||
 | 10-May-2017 | H2CO_(solvated) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | Geometry optimization | - | - | -22.35329922; eV | |||
 | 10-May-2017 | Pd-CS-TS-H3CO-H2CO_(solvated) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | Geometry optimization | - | - | -267.79370380; eV | |||
 | 10-May-2017 | Pd-CS-TS-H3COH-H2COH_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -271.38738309; eV | |||
 | 10-May-2017 | Pt-S2W-H2O_(solvated) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | Geometry optimization | - | - | -328.25057519; eV | |||
 | 10-May-2017 | Pt-S5WR-H3COH_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -741.16304393; eV | |||
 | 10-May-2017 | Pt-S2W-H2O_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -327.00096514; eV | |||
 | 10-May-2017 | Pt-CS-H2O_(solvated) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | Geometry optimization | - | - | -298.21817567; eV |
Results 21-30 of 147 (Search time: 0.001 seconds).