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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2026 | /Mo Mo09O37-17H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
| 19-Mar-2026 | /Mo Mo05O17-0H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
| 26-Aug-2024 | geom29_nox2_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1182.0236287; Eh | |||
| 26-Aug-2024 | geom29_nox2_w6_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1105.5763736; Eh | |||
| 26-Aug-2024 | geom16_nox_w7_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -858.551884476; Eh | |||
| 26-Aug-2024 | geom59_nox_w9_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1011.4068961; Eh | |||
| 26-Aug-2024 | geom107_w11_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -840.7819751; Eh | |||
 | 6-Sep-2024 | /PBE/Nb Nb05O14-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -6.49207788; Eh | |||
 | 6-Sep-2024 | /PBE/Nb Nb04O12-0H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -5.59479004; Eh | |||
| 19-Mar-2026 | /AsTaW As01Ta05W07O40-1H-iso-23950442 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -17.75190320; Eh |
Results 76551-76560 of 104126 (Search time: 0.055 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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