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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Apr-2019 | /Methoxycarbonylation_of_MeTDA2_to_MeMC4 Dissociated_MTDA2_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1225.28613110; eV | ||||
17-Apr-2019 | /Methoxycarbonylation_of_MeTDA2_to_MeMC4 MeTDA2diss+DMC_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1348.25303622; eV | ||||
17-Apr-2019 | /Methoxycarbonylation_of_MeTDA2_to_MeMC4 MeMC4_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1712.29115220; eV | ||||
16-Apr-2019 | CeO2_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1174.79059324; eV | ||||
17-Apr-2019 | /Methoxycarbonylation_of_MeTDA2_to_MeMC4 Dissociated_MTDA2_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1672.65072379; eV | ||||
17-Apr-2019 | /Methoxycarbonylation_of_MeTDA2_to_MeMC4 MeTDA2diss+DMC_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1265.02850715; eV | ||||
17-Apr-2019 | /Methoxycarbonylation_of_MeTDA2_to_MeMC4 TSdiss_MTDA2_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1308.98914451; eV | ||||
17-Apr-2019 | /Methoxycarbonylation_of_MeTDA2_to_MeMC4 TSmethoxy_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1348.03925861; eV | ||||
17-Apr-2019 | /Methoxycarbonylation_of_MeTDA2_to_MeMC4 TSdiss_MTDA2_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1224.46516941; eV | ||||
17-Apr-2019 | /Methoxycarbonylation_of_MeTDA2_to_MeMC4 MeTDA2diss+DMC_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1712.41664165; eV |
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