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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-May-2026 | /5MCCs/5MCC (1a) ts2prop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | wb97xd | 6-311G(D,P) | -1470.39072921; Eh | |||
| 13-May-2026 | /5MCCs/5MCC (1a) a1_ts1rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1127.99424121; Eh | |||
| 13-May-2026 | /6MCCs/Bicyclic_Carbonates (2ac-2ai)/Bicyc_Ph_ODMS (2ai) a2_ts1conc | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -2115.72262358; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_nature (2q-2ab, 2am)/6MCC_OMe (2w) ts1rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | wb97xd | 6-311G(D,P) | -1396.33929909; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_TriMethyl (2j) a2_ts2rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1784.92442423; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_Methyl (2b) ts2rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | wb97xd | 6-311G(D,P) | -1627.63866695; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC (2a) a2_ts3rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1930.76238277; Eh | |||
| 13-May-2026 | /6MCCs/CF₃ (2aj-2al)/CF₃_Biphen (2al) ts2prop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | wb97xd | 6-311G(D,P) | -3147.25870928; Eh | |||
| 13-May-2026 | /5MCCs/5MCC_Limonene_Carbonate (1f) 5MCC_Limonene_Carbonate (1f) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -654.455269081; Eh | |||
| 13-May-2026 | /7MCCs/7MCC (3a) ts5prop | Villar-Yanez, Alba | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | wb97xd | 6-311G(D,P) | -2890.73668857; 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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