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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_TriMethyl 2+1 (2m) ts2rop | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | wb97xd | 6-311G(D,P) | -1784.91751034; Eh | |||
| 10-Nov-2022 | /M_N_din6_as_c2_16/Fe_N_din6_as_c2_16 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.34671752; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_16/Ru_N_din6_as_c2_16 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.13508618; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_16/Zn_N_din6_as_c2_16 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.90247961; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_23/Co_N_din6_as_c2_23 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.41860694; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_23/Au_N_din6_as_c2_23 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.57848029; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_15/Pt_N_din6_as_c2_15 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.18091222; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_16/Os_N_din6_as_c2_16 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.34531270; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_16/Au_N_din6_as_c2_16 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.67114465; eV | |||
| 10-Nov-2022 | /M_N_din6_as_c2_14/Ir_N_din6_as_c2_14 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.45608472; eV |
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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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