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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-May-2017 | Ru-4-01 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -359.37856577; eV | |||
 | 29-Jul-2021 | i231106+i121102-i35220b+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -181.57753391; eV | |||
 | 29-Jul-2021 | i231106+i130101-i361107+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -179.07137900; eV | |||
 | 17-Apr-2019 | /Methylation_of_MeTDA2_to_MeTDA5 MeTDA2diss+DMC_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1628.70488255; eV | |||
 | 17-Apr-2019 | /Methylation_of_MC2_to_MeMC4 MC2diss+DMC_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1652.19509244; eV | |||
 | 29-Jul-2021 | i232101+i111101-i34310b+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -184.85166125; eV | |||
 | 30-Sep-2021 | /Water/TS_water ch3f-oh-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -215.736416131; Eh | |||
 | 17-Apr-2019 | /Methylation_of_MeTDA2_to_MeTDA5 MeTDA2diss+DMC_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1712.15768886; eV | |||
 | 17-Apr-2019 | /Methylation_of_TDA_to_MeTDA2 MeTDA2_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1698.07277966; eV | |||
 | 29-Jul-2021 | i231106+i120101-i35110c+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -175.17582464; eV |
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Subject
- 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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