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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 BC_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1735.64011761; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MC2_to_BC MC2diss+DMC_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1735.32931661; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MC2_to_BC BC_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1371.83063289; 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_MC1_to_BC Adsorbed_MC1_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -1696.06241043; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MC1_to_BC Adsorbed_MC1_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1611.35668296; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MC1_to_BC Adsorbed_MC1_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1332.64198769; 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 | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MC1_to_BC Dissociated_MC1_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1332.09213018; eV |
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