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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_nature (2q-2ab, 2am)/6MCC_Fluorene (2ab) a1_ts2rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -2470.77017883; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_PentaMethyl (2o) Polymer (2o) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1503.32837227; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_TetraMethyl (2n) a2_ts2rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1863.54600614; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_nature (2q-2ab, 2am)/6MCC_Allyl (2u) a2_ts2rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1782.45231383; Eh | |||
| 13-May-2026 | /5MCCs/5MCC_KetoPh (1c) a2_ts1conc | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1511.67456272; Eh | |||
| 13-May-2026 | /7MCCs/7MCC_C=C (3e) a2_ts2prop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1625.18176928; Eh | |||
| 13-May-2026 | /7MCCs/7MCC (3a) a2_ts5prop | Villar-Yanez, Alba | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -2890.75546878; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_nature (2q-2ab, 2am)/6MCC_Fluorene (2ab) a1_ts2prop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -2470.78683802; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_TetraMethyl (2n) ts1rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | wb97xd | 6-311G(D,P) | -1324.55216764; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_Methyl (2c) a2_ts2rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1627.68239120; 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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