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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_DiPhOEt (2am) ts1rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | wb97xd | 6-311G(D,P) | -2049.14146660; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_DiMethyl_2+0 (2e) a2_ts2prop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1706.29372461; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_nature (2q-2ab, 2am)/6MCC_DiEthyl (2x) a2_ts2rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1863.53359847; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_nature (2q-2ab, 2am)/6MCC_Cl (2v) a2_ts2rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -2468.26915324; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_nature (2q-2ab, 2am)/6MCC_Allyl (2u) a1_ts1rop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1284.00051248; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_HexaMethyl (2p) a2_ts2prop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -2020.77828158; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC (2a) a1_ts5rop | Villar-Yanez, Alba | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -2694.17645447; Eh | |||
| 13-May-2026 | /Dimer Structures - Conformational Study/5MCC_KetoPh (1c) 5MCC_KetoPh (1c) - Center of cluster 2 | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1798.89900028; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_TriMethyl 2+1 (2m) 6MCC_TriMethyl 2+1 (2m) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -499.659413568; Eh | |||
| 13-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_TriMethyl_tcc (2l) a1_ts1conc | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -1285.27234105; 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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