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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-May-2026 | /7MCCs/7MCC_C=C (3e) a1_ts1conc | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1205.38494459; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_DiMethyl_2+0 (2e) ts2prop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | wb97xd | 6-311G(D,P) | -1706.28742536; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_DiMethyl_RR (2f) a2_ts2rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1706.30728573; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_HexaMethyl (2p) 6MCC-6 (2p) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -617.592575334; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_HexaMethyl (2p) a2_ts1rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1403.19953765; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC (2a) a2_ts5rop | Villar-Yanez, Alba | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -2694.20184273; Eh | |||
| 13-May-2026 | /6MCCs/CF₃ (2aj-2al)/CF₃_Ph (2aj) Polymer (2aj) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -2246.35303407; Eh | |||
| 13-May-2026 | /6MCCs BnO⁻ (deprotonated benzyl alcohol initiator) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -346.184554833; Eh | |||
| 13-May-2026 | /7MCCs/7MCC_Ocyc (3g) a1_ts1conc | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1435.41518141; Eh | |||
| 13-May-2026 | /7MCCs/7MCC_C=C (3e) ts1conc | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | wb97xd | 6-311G(D,P) | -1205.36723421; 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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