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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Sep-2019 | /F2F_20th-September-2019_ETH/Ag_CeO2 MC2_ads_Ag111CeO2 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1579.60075737; eV | ||||
17-Apr-2019 | /Methylation_of_MC2_to_MeMC4 Adsorbed_MC2_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1332.52070644; eV | ||||
17-Apr-2019 | /Methylation_of_MC2_to_MeMC4 TSmethyl_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1650.92054173; eV | ||||
17-Apr-2019 | /Methylation_of_MC2_to_MeMC4 Adsorbed_MC2_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1695.88128276; eV | ||||
17-Apr-2019 | /Methylation_of_MC2_to_MeMC4 Dissociated_MC2_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1332.24758823; eV | ||||
17-Apr-2019 | /Methylation_of_MC2_to_MeMC4 TSdiss_MC2_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1695.60474811; eV | ||||
17-Apr-2019 | /Methylation_of_MC2_to_MeMC4 Dissociated_MC2_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1695.76920938; eV | ||||
17-Apr-2019 | /Methylation_of_MC2_to_MeMC4 TSdiss_MC2_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1332.18471493; eV | ||||
17-Apr-2019 | /PU1_formation MC2_ads_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1332.64914635; eV | ||||
17-Apr-2019 | /PU1_formation MC2_ads_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1695.98424582; eV |
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