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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2017 | 7major_tbu_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | lanl2dz; 6-31+g(d) | -4183.24726772; Eh | |||
 | 18-Oct-2017 | /Solvent_Toluene/Chelate_Diol Chelate_Diol | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /Solvent_Toluene/IC_HLigand IC_HLigand | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /Solvent_Toluene/Alk_Isom Alk_Isom | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /Solvent_Toluene/V2_O2 V2_O2 | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /Solvent_Toluene/IC_HOax IC_HOax | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /Solvent_Toluene/IC IC | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /Solvent_Toluene/Product Product | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 21-Sep-2017 | Pd(111)_1FN1CO3FAL | Navarro-Ruiz, Javier | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -627.51227416; eV | |||
 | 17-Jan-2019 | /L4 1a | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1408.91190830; Eh |
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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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