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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_MC1_to_BC TSmethox_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1650.48795015; eV | ||||
17-Apr-2019 | /Methoxycarbonylation_of_TDA_to_MC1 TSmethox_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1331.74583992; eV | ||||
17-Apr-2019 | /Methoxycarbonylation_of_TDA_to_MC1 TSmethox_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1247.90481571; eV | ||||
17-Apr-2019 | /Methoxycarbonylation_of_TDA_to_MC1 TSmethox_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1695.58711987; eV | ||||
8-May-2017 | Pd-9-24 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -254.83958621; eV | ||||
8-May-2017 | Cu-5-38 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Improved Dimer Method | - | - | -158.44145101; eV | ||||
8-May-2017 | Cu-5-30 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -158.10847443; eV | ||||
8-May-2017 | Cu-5-19 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -157.96167764; eV | ||||
8-May-2017 | Cu-5-20 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -158.51392263; eV | ||||
8-May-2017 | Pt-1-05 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -323.00519440; eV |
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