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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2024 | geom101_w10_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -764.3456374; Eh | |||
 | 6-Sep-2024 | /B3LYP/PMo P01Mo03O13-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/PMo P00Mo06O21-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 18-Jun-2024 | /Transition_states/Co/0001 2315-2215 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | - | |||
 | 18-Jun-2024 | /Transition_states/Co/0001 2621-2522 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | - | |||
| 26-Aug-2024 | geom27_ee_opt_631Gd | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -6616.34918448; Eh | |||
| 26-Aug-2024 | geom101_nox2_w10_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1411.3363247; Eh | |||
| 26-Aug-2024 | geom55_nox2_w11_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1487.7764477; Eh | |||
| 26-Aug-2024 | geom161_nox_w5_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -705.6430652; Eh | |||
 | 6-Sep-2024 | /PBE/W W06O22-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -9.73756539; Eh |
Results 75501-75510 of 104126 (Search time: 0.046 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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