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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) ts1conc | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | wb97xd | 6-311G(D,P) | -1167.29855871; Eh | |||
| 13-May-2026 | /7MCCs/7MCC_Ocyc (3g) a1_ts2rop | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -2085.23609858; Eh | |||
| 13-May-2026 | /Dimer Structures - Conformational Study/6MCC_CF3_Ph (2aj) 6MCC-CF3_Ph (2aj) - Center of cluster 1 | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -2246.36058709; Eh | |||
| 13-May-2026 | /Dimer Structures - Conformational Study/5MCC_KetoPh (1c) 5MCC_KetoPh (1c) - Center of cluster 1 | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1798.90000966; Eh | |||
| 13-May-2026 | /Dimer Structures - Conformational Study/6MCC_Cl (2v) 6MCC-Cl (2v) - Center of cluster 2 | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -2029.41364330; Eh | |||
| 13-May-2026 | /6MCCs/Bicyclic_Carbonates (2ac-2ai)/Bicyc_Cyclohexane_OTMS (2ae) ts2prop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | wb97xd | 6-311G(D,P) | -3219.74734637; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_nature (2q-2ab, 2am)/6MCC_Fluorene (2ab) a2_ts2rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -2470.77683464; Eh | |||
| 13-May-2026 | /6MCCs/CF₃ (2aj-2al)/CF₃_Ph (2aj) a1_ts1rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1735.40042281; Eh | |||
| 13-May-2026 | /7MCCs/7MCC_Me_alpha (3c) a1_ts1rop | Villar-Yanez, Alba | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1245.93068331; Eh | |||
| 13-May-2026 | /7MCCs/7MCC_Ocyc (3g) a1_ts2prop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -2085.23539661; Eh |
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