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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 | /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 | /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 | /Solvated_Calculations M_diss_charge_-2 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:47:22) gamma-only | N/A | - | - | -551.01851633; eV | ||||
29-Aug-2017 | /Solvated_Calculations G_diss_charge_-1 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | N/A | - | - | -549.75960173; eV | ||||
29-Aug-2017 | /Solvated_Calculations TS_diss_charge_-1 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | N/A | - | - | -548.89894118; eV |
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