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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2024 | geom24_partialdiimine_w3_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -2569.7399945; Eh | |||
| 26-Aug-2024 | geom0_nox2_w10_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -1411.37226925; Eh | |||
| 26-Aug-2024 | geom50_nox2_w11_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1487.7827874; Eh | |||
| 26-Aug-2024 | geom50_nox2_w6_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1105.5734625; Eh | |||
| 26-Aug-2024 | geom0_nox2_w11_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1487.7817305; Eh | |||
| 26-Aug-2024 | geom150_nox_w8_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -934.9581212; Eh | |||
| 26-Aug-2024 | geom150_w11_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -840.7802381; Eh | |||
 | 13-May-2024 | /Phosphomolybdates P01Mo09O31-2H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -12.55714529; Eh | |||
 | 13-May-2024 | /Phosphomolybdates P00Mo03O10-2H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -4.12861861; Eh | |||
 | 13-May-2024 | /Phosphomolybdates P01Mo09O34-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -14.23627543; Eh |
Results 75661-75670 of 104126 (Search time: 0.045 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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