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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_Methyl_Phenyl (2z) ts2prop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | wb97xd | 6-311G(D,P) | -2089.70682924; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_nature (2q-2ab, 2am)/6MCC_DiPhOEt (2am) a2_ts1rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -2049.17396001; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_DiMethyl_2+0 (2e) a1_ts1rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1245.93564183; Eh | |||
| 13-May-2026 | /6MCCs/Bicyclic_Carbonates (2ac-2ai)/Bicyc_Ph_ODMS (2ai) Polymer (2ai) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -3007.02320286; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_PentaMethyl (2o) a2_ts2rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1942.16606349; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_nature (2q-2ab, 2am)/6MCC_Vinyl (2t) 6MCC_Vinyl (2t) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -459.087931816; Eh | |||
| 13-May-2026 | /7MCCs/7MCC (3a) a1_ts4rop | Villar-Yanez, Alba | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -2469.71540826; Eh | |||
| 13-May-2026 | /6MCCs/Bicyclic_Carbonates (2ac-2ai)/Bicyc_DiMethyl_OTMS (2ag) a2_ts1conc | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1885.93609978; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_DiMethyl_RR (2f) ts2rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | wb97xd | 6-311G(D,P) | -1706.29514338; Eh | |||
| 13-May-2026 | /6MCCs/Bicyclic_Carbonates (2ac-2ai)/Bicyc_Ph_ODMS (2ai) a1_ts1rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -2115.72838509; 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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