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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC (2a) 6MCC (2a) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -381.701655140; Eh | |||
| 13-May-2026 | /5MCCs/5MCC (1a) ts5prop | Villar-Yanez, Alba | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | wb97xd | 6-311G(D,P) | -2497.60145522; Eh | |||
| 13-May-2026 | /6MCCs/Bicyclic_Carbonates (2ac-2ai)/Bicyc_Ph_ODMS (2ai) ts1rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | wb97xd | 6-311G(D,P) | -2115.71686033; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_HexaMethyl (2p) Polymer (2p) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1581.94813456; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_Methyl (2b) 6MCC_Me (2b) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -421.017522152; Eh | |||
| 13-May-2026 | /6MCCs/CF₃ (2aj-2al)/CF₃_Biphen (2al) a1_ts2prop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -3147.27285093; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC (2a) a2_ts2prop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1549.01991353; Eh | |||
| 13-May-2026 | /5MCCs/5MCC_Limonene_Carbonate (1f) a2_ts1conc | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1440.05572873; Eh | |||
| 13-May-2026 | /7MCCs/7MCC_KetoMe (3f) Polymer (3f) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1572.73022796; Eh | |||
| 13-May-2026 | /5MCCs/5MCC (1a) a1_ts4rop | Villar-Yanez, Alba | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -2155.20173518; 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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