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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_TDA_to_MC2 Dissociated_TDA_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1209.01408155; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_TDA_to_MC2 Adsorbed_TDA_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1293.31739839; eV | |||
 | 18-May-2017 | transition | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Frequencies | - | - | -911.98827126; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_TDA_to_MC2 TS_TDA_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Improved Dimer Method | DFT | - | -1656.22837727; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_TDA_to_MC2 TS_TDA_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1292.75954584; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_TDA_to_MC2 TS_TDA_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1208.16560977; eV | |||
 | 18-May-2017 | transition | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex | Frequencies | - | - | -913.33717279; eV | |||
 | 18-May-2017 | transition | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Frequencies | - | - | -917.87803918; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_TDA_to_MC2 TDAdiss+DMC_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1248.71601651; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_TDA_to_MC2 TDAdiss+DMC_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1332.08030731; 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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