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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Jul-2017 | Dawson-TS_asso | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Improved Dimer Method | - | - | -773.15241280; eV | ||||
10-Jul-2017 | Keggin-TS_asso | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Improved Dimer Method | - | - | -545.59036880; eV | ||||
10-Jul-2017 | MoO3-TS_asso | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Improved Dimer Method | - | - | -1220.90999354; eV | ||||
10-Jul-2017 | MoO3-TS_diss | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Improved Dimer Method | - | - | -1220.74620377; eV | ||||
1-Dec-2016 | /Pd_Pt_test 01_c_pt_ts | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -479.11210130; eV | ||||
10-May-2017 | Pt-S2W-TS-H3CO-H2CO_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Improved Dimer Method | - | - | -342.28046760; eV | ||||
10-May-2017 | Pt-S2W-TS-H2COH-H2CO_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Improved Dimer Method | - | - | -342.51032491; eV | ||||
10-May-2017 | Pd-S2W-TS-H2COH-H2CO_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Improved Dimer Method | - | - | -301.04516066; eV | ||||
10-May-2017 | Ru-CS-TS-H3COH-H2COH_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Improved Dimer Method | - | - | -453.25312001; eV | ||||
10-May-2017 | Ru-CS-TS-H3COH-H3CO_(vacuum) | Garcia-Ratés, Miquel | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Improved Dimer Method | - | - | -453.19717424; eV |
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