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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 (2k) a2_ts1conc | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1285.25888320; Eh | |||
| 13-May-2026 | /6MCCs/CF₃ (2aj-2al)/CF₃_Napht (2ak) a1_ts1rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1889.02653139; Eh | |||
| 13-May-2026 | /5MCCs/5MCC_Cyclohexane (1e) ts2prop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | wb97xd | 6-311G(D,P) | -1782.50151878; Eh | |||
| 13-May-2026 | /5MCCs/5MCC-Me (1b) a1_ts2prop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1549.06034289; Eh | |||
| 13-May-2026 | /7MCCs/7MCC_Cyc (3d) 7MCC_Cyc (3d) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -577.067479708; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_DiMethyl_2+0 (2e) a2_ts2rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1706.30508979; Eh | |||
| 13-May-2026 | /6MCCs/Bicyclic_Carbonates (2ac-2ai)/Bicyc_Me_OTMS (2af) Polymer (2af) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -2468.81370133; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_PentaMethyl (2o) a1_ts1conc | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1363.89765907; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_PentaMethyl (2o) ts1conc | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | wb97xd | 6-311G(D,P) | -1363.87584867; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_HexaMethyl (2p) ts2prop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | wb97xd | 6-311G(D,P) | -2020.76720661; Eh |
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- 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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