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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/Bicyclic_Carbonates (2ac-2ai)/Bicyc_DiMethyl_OTMS (2ag) a2_ts2rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -2986.30194555; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_nature (2q-2ab, 2am)/6MCC_Methyl_Phenyl (2z) a1_ts1conc | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1437.66153725; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_TriMethyl 2+1 (2m) Polymer (2m) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1346.08773859; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_nature (2q-2ab, 2am)/6MCC_Cl (2v) a2_ts2prop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -2468.24414421; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_DiMethyl_RR (2f) a1_ts1rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1245.94418856; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_nature (2q-2ab, 2am)/6MCC_OMe (2w) 6MCC_OMe (2w) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -610.735945204; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_Methyl (2b) Polymer (2b) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1188.82476926; Eh | |||
| 13-May-2026 | /7MCCs/7MCC_Me_alpha (3c) a1_ts2rop | Villar-Yanez, Alba | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1706.28231011; Eh | |||
| 13-May-2026 | /5MCCs/5MCC-Me (1b) Polymer (1b) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1110.20237383; Eh | |||
| 13-May-2026 | /Dimer Structures - Conformational Study/5MCC_Me (1b) 5MCC_Me (1b) - Center of cluster 2 | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1110.20175595; 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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