Browsing by Author Garcia-Ratés, Miquel
Showing results 1 to 20 of 147
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | H2CO_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex | Geometry optimization | - | - | -22.14151727; 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 | H2O_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -14.21916993; eV | ||||
10-May-2017 | H3COH-trimer_(solvated) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | Geometry optimization | - | - | -91.85703961; eV | ||||
10-May-2017 | H3COH-trimer_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -91.59872553; 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 | H3COH_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -30.24436735; 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 | Pd-CS-H2CO_(solvated) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | Geometry optimization | - | - | -264.53337735; eV | ||||
10-May-2017 | Pd-CS-H2CO_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complex | Geometry optimization | - | - | -264.25098250; eV | ||||
10-May-2017 | Pd-CS-H2COH_(solvated) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | Geometry optimization | - | - | -268.48778309; eV | ||||
10-May-2017 | Pd-CS-H2COH_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complex | Geometry optimization | - | - | -268.20084841; eV | ||||
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 | Pd-CS-H2O_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complex | Geometry optimization | - | - | -255.84651515; eV | ||||
10-May-2017 | Pd-CS-H3CO-mono_(solvated) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | Geometry optimization | - | - | -267.88290616; eV | ||||
10-May-2017 | Pd-CS-H3CO-mono_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -267.52340643; eV | ||||
10-May-2017 | Pd-CS-H3CO-tric_(solvated) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | Geometry optimization | - | - | -268.07476665; eV | ||||
10-May-2017 | Pd-CS-H3CO-tric_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complex | Geometry optimization | - | - | -267.86310970; eV |