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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Apr-2019 | /Methylation_of_MeTDA2_to_MeTDA5 TSmethyl_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1347.45666029; eV | ||||
17-Apr-2019 | /Methylation_of_MC2_to_MeMC4 TSmethyl_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1370.74147582; eV | ||||
17-Apr-2019 | /Methylation_of_TDA_to_MeTDA2 TSmethyl_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1695.03793742; eV | ||||
17-Apr-2019 | /Methylation_of_MeTDA2_to_MeTDA5 TSmethyl_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1627.64088362; eV | ||||
17-Apr-2019 | /Methoxycarbonylation_of_MC2_to_BC TSmethox_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1371.06163044; eV | ||||
17-Apr-2019 | /Methylation_of_MeTDA2_to_MeTDA5 TSmethyl_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1711.03250397; eV | ||||
17-Apr-2019 | /Methoxycarbonylation_of_MC2_to_BC TSmethox_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1734.68200720; eV | ||||
17-Apr-2019 | /Methoxycarbonylation_of_MC2_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 | - | -1650.46742809; eV | ||||
17-Apr-2019 | /Methylation_of_TDA_to_MeTDA2 TSmethyl_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1331.21739184; 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 |
Results 31-40 of 57 (Search time: 0.002 seconds).