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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jul-2021 | i221101+i120101-i341102+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -171.44575978; eV | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-nch33_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -446.176252216; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3nch33 ch3nch33-cl_6311+Gd_ch2cl2-1 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -674.724146909; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3c6h5 ch3f-c6h5_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -371.546594925; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3nch33 ch3nch33-nch33_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-311+G(D) | -388.868816179; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3nch33 ch3nch33-Ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -1109.43583117; Eh | |||
 | 1-Mar-2022 | Pt-3O-2Ce3-35_36 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -855.88768045; eV | |||
 | 1-Mar-2022 | Pt-3O-2Ce3-34_36 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -856.48053956; eV | |||
 | 5-May-2020 | Cu(111)-COOH-rel | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -154.41789831; eV | |||
 | 29-Jul-2021 | i221101+i131102-i35210c+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -182.43652997; 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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