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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_TriMethyl_tcc (2l) ts1conc | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | wb97xd | 6-311G(D,P) | -1285.25085953; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_PentaMethyl (2o) 6MCC-5 (2o) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -578.284270315; Eh | |||
| 13-May-2026 | /6MCCs/Bicyclic_Carbonates (2ac-2ai)/Bicyc_Ph_ODMS (2ai) a1_ts1conc | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -2115.73501890; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_TriMethyl (2j) a1_ts1rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1285.24737054; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_nature (2q-2ab, 2am)/6MCC_OMe (2w) ts1conc | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | wb97xd | 6-311G(D,P) | -1396.33017738; Eh | |||
| 13-May-2026 | /6MCCs/CF₃ (2aj-2al)/CF₃_Napht (2ak) a1_ts2prop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -2992.46753569; Eh | |||
| 13-May-2026 | /5MCCs/5MCC_Limonene_Carbonate (1f) a1_ts2prop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -2094.56052757; Eh | |||
| 13-May-2026 | /7MCCs/7MCC_KetoMe (3f) a1_ts2prop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -2011.56770637; Eh | |||
| 13-May-2026 | /5MCCs/5MCC_Cyclohexane (1e) a2_ts2prop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1782.50946410; Eh | |||
| 13-May-2026 | /7MCCs/7MCC_Methyl (3b) a1_ts1conc | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1245.93942490; Eh |
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