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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Aug-2018 | /solvation/no_solv h2 | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Geometry optimization | DFT | - | -6.77537824; eV | |||
 | 28-Nov-2017 | ss-IrPd-0000 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex | Geometry optimization | - | - | -360.55697861; eV | |||
 | 2-Aug-2018 | MDsnap_trimer2_1680 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2223.63646332; eV | |||
 | 18-Oct-2017 | /2V/TS_CC_V2/Opt/Freq Freq | González Fabra, Joan | ADF; 2016 | Single point TS | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /2V/V2_Diol2 V2_Diol2 | González Fabra, Joan | ADF; 2016 | Geometry optimization | DFT | TZ2P | - | |||
 | 12-Feb-2019 | ol-RuFe-1011 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -426.73806866; eV | |||
 | 18-Oct-2017 | /2V/Dimer Dimer | González Fabra, Joan | ADF; 2016 | Geometry optimization | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /2V/TS_CC_V2/Opt Opt | González Fabra, Joan | ADF; 2016 | TS | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /No_Solvent/IC IC | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 28-Nov-2017 | ss-IrRh-0011 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -396.12616758; 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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