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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_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1735.04999228; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MC2_to_BC Adsorbed_MC2_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1611.42234546; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MC1_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 | - | -1371.04193947; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MC2_to_BC TSdiss_MC2_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1610.65180184; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MC2_to_BC TSdiss_MC2_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1332.06079980; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MC2_to_BC MC2diss+DMC_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1371.30351554; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MC2_to_BC MC2diss+DMC_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1651.46042329; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MC2_to_BC TSdiss_MC2_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1695.54429922; eV | |||
 | 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_MC2_to_BC Adsorbed_MC2_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1332.60982118; eV |
Results 21-30 of 308 (Search time: 0.001 seconds).