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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Aug-2017 | /Solvated_Calculations G_diss_charge_0 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | N/A | - | - | -548.39216528; eV | ||||
29-Aug-2017 | /MoO3-x(010)_catalyst/Dehydration MoO3_vac-G_diss_opt2 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -1215.78885519; eV | ||||
29-Aug-2017 | /Solvated_Calculations G_diss_charge_-2 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:47:22) gamma-only | N/A | - | - | -551.12843802; eV | ||||
29-Aug-2017 | /MoO3-x(010)_catalyst/Dehydration MoO3_-dehydrated_G | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -1215.20705191; eV | ||||
29-Aug-2017 | /Solvated_Calculations TS_diss_charge_-2_ | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | N/A | - | - | -550.11287533; eV | ||||
29-Aug-2017 | /Solvated_Calculations G_diss_charge_-3 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:47:22) gamma-only | N/A | - | - | -554.40809441; eV | ||||
29-Aug-2017 | /Solvated_Calculations M_diss_charge_0 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:47:22) gamma-only | N/A | - | - | -548.32066683; eV | ||||
29-Aug-2017 | /Solvated_Calculations M_diss_charge_-3 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:47:22) gamma-only | N/A | - | - | -554.33788810; eV | ||||
29-Aug-2017 | /Solvated_Calculations M_diss_charge_-1 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:47:22) gamma-only | N/A | - | - | -549.68551623; eV | ||||
29-Aug-2017 | /MoO3-x(010)_catalyst/Dehydration MoO3_vac_TS-dehydration | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -1214.62131812; eV |
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