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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Feb-2023 | /M_P_din6_as_c2_16/Cu_P_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 | - | -608.05520641; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_15/Cu_P_din6_as_c2_15 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.41927581; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_14/Ni_P_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 | - | -610.45811082; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_15/Zn_P_din6_as_c2_15 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -605.53036159; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_14/Rh_P_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 | - | -612.29877953; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_15/Ag_P_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 | - | -606.98321864; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_15/Pt_P_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 | - | -612.19067693; eV | |||
 | 20-Mar-2024 | I_N_W | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | CC-PVTZ | -773.5452483; Eh | |||
 | 25-Dec-2023 | 38-TS12_1Ph_proAz-C2-ROT-TS-fw | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2271.88504941; Eh | |||
 | 25-Dec-2023 | 39-MECP_Az-1Ph-2C-triplet-bk | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2271.88523969; 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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