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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_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_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 | |||
 | 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 | |||
 | 5-Feb-2019 | PhI | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD; 6-31+G(d,p) | -242.860981882; Eh | |||
 | 5-Feb-2019 | NMe4 | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G(d,p) | -214.093582988; Eh | |||
 | 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_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 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 |
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- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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