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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2024 | /BP86/W W12O42-1H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/W W04O15-0H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/V V05O14-0H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/W W11O40-0H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 26-Aug-2024 | geom162_nox_w8_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -934.9640614; Eh | |||
| 26-Aug-2024 | geom102_ae_A | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-31G | -6741.4074065; Eh | |||
 | 6-Sep-2024 | /PBE/W W11O40-2H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -17.59237349; Eh | |||
| 26-Aug-2024 | geom55_w11_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -840.7858765; Eh | |||
 | 6-Sep-2024 | /PBE/W W11O40-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -17.49342009; Eh | |||
 | 6-Sep-2024 | /B3LYP/PMo P00Mo03O11-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - |
Results 74911-74920 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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