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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Jun-2020 | /Methylations TS_MC2 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1374.13792353; eV | ||||
8-Jun-2020 | /Clean_Surfaces CeZrO2(111)_4x4 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1178.23106099; eV | ||||
8-Jun-2020 | /DMC_dissociation DMC_ads | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1248.42314084; eV | ||||
8-Jun-2020 | /DMC_dissociation TS | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1248.20468769; eV | ||||
8-Jun-2020 | /2,4-TDA_to_MC2 2,4-TDA_diss_p | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1296.21956558; eV | ||||
8-Jun-2020 | /2,4-TDA_to_MC2 TS1 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1296.18945490; eV | ||||
8-Jun-2020 | /2,4-TDA_to_MC2 MC2_adsorbed | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1335.95718730; eV | ||||
8-Jun-2020 | /2,4-TDA_to_MC1 2,4-TDA_ads_o | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1296.69154900; eV | ||||
9-Jun-2020 | /Methylations MeTDA2_ads | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1336.71142080; eV | ||||
9-Jun-2020 | /Methylations MC2_diss+DMCdiss | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1375.08827741; eV |
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