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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2024 | geom56_ae_A | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-31G | -6741.4190729; Eh | |||
| 26-Aug-2024 | geom163_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -535.0215916; Eh | |||
 | 6-Sep-2024 | /B3LYP/PMo P01Mo03O13-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/PMo P01Mo00O04-3H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
| 26-Aug-2024 | geom27_nox_w10_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1087.8444546; Eh | |||
| 26-Aug-2024 | geom162_nox_w5_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -705.641618; Eh | |||
| 26-Aug-2024 | geom55_nox_w9_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1011.4086569; Eh | |||
 | 6-Sep-2024 | /PBE/W W10O32-2H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -13.77792086; Eh | |||
 | 6-Sep-2024 | /PBE/W W12O40-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -17.46591036; Eh | |||
 | 6-Sep-2024 | /B3LYP/PMo P00Mo06O21-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - |
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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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