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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Jun-2017 | Ru-2223 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -462.61327333; eV | |||
 | 12-Feb-2019 | ss-AuRu-2421 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -253.79730998; eV | |||
 | 12-Feb-2019 | ss-CdAg-2422 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -105.73226238; eV | |||
 | 12-Feb-2019 | ss-CdCo-2522 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -150.23965275; eV | |||
 | 12-Feb-2019 | ss-AuZn-2201 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -153.73158064; eV | |||
 | 12-Feb-2019 | ss-AuRh-1101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -203.04132956; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MC1_to_BC Dissociated_MC1_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1611.59099027; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MC1_to_BC TSdiss_MC1_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Improved Dimer Method | DFT | - | -1695.69012011; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MC1_to_BC Dissociated_MC1_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Geometry optimization | DFT | - | -1695.70578743; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MC1_to_BC MC1diss+DMC_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1651.40424555; eV |
Results 1841-1850 of 104079 (Search time: 0.048 seconds).
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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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