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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Nov-2022 | /M_N_din4_x2_c3_b_2/Pt_N_din4_x2_c3_b_2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.57433660; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_a/Os_N_din4_x2_c3_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -629.75894897; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_b/Zn_N_din4_x2_c3_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.53818703; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_a/Zn_N_din4_x2_c3_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.25365128; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_b/Fe_N_din4_x2_c3_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.27190555; eV | |||
| 16-Feb-2023 | /M_S_din6_s_c3_012/Ir_S_din6_s_c3_012 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -594.34673902; eV | |||
| 16-Feb-2023 | /M_S_din6_s_c3_012/Ir_S_din6_s_c3_012 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -593.80992985; eV | |||
| 19-May-2026 | /6MCCs/Bicyclic_Carbonates (2ac-2ai)/Bicyc_OTMS (2ad) ts2rop | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | wb97xd | 6-311G(D,P) | -2829.00880694; Eh | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_g_2/Zn_N_din4_x2_c2_g_2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.65956475; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c3_a/Cu_N_din4_x2_c3_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.07585856; eV |
Results 36441-36450 of 104583 (Search time: 0.024 seconds).
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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
- 3954 Copper
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