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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Jun-2024 | Anionic_NO3_C | Aragay, Gemma | TURBOMOLE; 7.0 | Geometry optimization | DFT | def2-SVP | -4879.350435635; Eh | |||
 | 13-Jun-2024 | Anionic_OCN_C | Aragay, Gemma | TURBOMOLE; 7.0 | Geometry optimization | DFT | def2-SVP | -4767.180004381; Eh | |||
 | 16-Feb-2023 | /M_S_din6_as_c2_36/Cd_S_din6_as_c2_36 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -598.29529822; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_36/Co_S_din6_as_c2_36 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -604.69636544; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_36/Cd_S_din6_as_c2_36 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -597.83193521; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_35/Ru_S_din6_as_c2_35 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.27991193; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_36/Co_S_din6_as_c2_36 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.12477349; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_35/Zn_S_din6_as_c2_35 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -599.89272251; eV | |||
 | 22-Sep-2023 | G-m | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1169.78215907; Eh | |||
 | 11-Feb-2025 | /Protonations_for_2e_reduced_Mo2O2S2_complex/Second_protonations_for_2e_reduced_Mo2O2S2_complex Mo2O2S2-2e-2H(O-H_S-H)_transition_state | Buils, Jordi | AMS; 2021.101; r94406 | Frequencies | BP86 | - | -378.093206; 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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