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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Sep-2026 | /various 1,2-diols/trans-cyclohexane diol/RR RR-diol | Wang, Yingying; Bo, Carles; Hugo, Salazar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -386.322328102; Eh | |||
| 10-Sep-2026 | /various 1,2-diols/trans-cyclohexane diol/SS SS-diol | Wang, Yingying; Bo, Carles; Hugo, Salazar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -386.322328102; Eh | |||
| 10-Sep-2026 | /various 1,2-diols/trans-cyclohexane diol/RR catechol | Wang, Yingying; Bo, Carles; Hugo, Salazar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -382.678914346; Eh | |||
| 10-Sep-2026 | /various 1,2-diols/cis-(meso)-cyclohexane diol Cat-C | Wang, Yingying; Bo, Carles; Hugo, Salazar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -494.801338895; Eh | |||
| 10-Sep-2026 | /various 1,2-diols/cis-(meso)-cyclohexane diol catechol | Wang, Yingying; Bo, Carles; Hugo, Salazar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -382.678914275; Eh |
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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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