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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Nov-2022 | /M_C20H12P4/Ni_C20H12P4 rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -248.16974686; eV | |||
| 11-Nov-2022 | /M_C20H12P4/Cd_C20H12P4 rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -240.51147939; eV | |||
| 11-Nov-2022 | /M_C21H12N3/Au_C21H12N3 rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -259.87761824; eV | |||
| 11-Nov-2022 | /M_C20H12S4/Co_C20H12S4 rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -243.88323022; eV | |||
| 11-Nov-2022 | /M_C20H12N4/Os_C20H12N4 rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -266.82768280; eV | |||
 | 11-Nov-2022 | /O-Cl_stability Cu80O37Cl3-04 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -521.89630437; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c4_6125/Fe_S_din6_as_c4_6125 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.23904952; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c4_6125/Cu_S_din6_as_c4_6125 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.05361117; eV | |||
 | 4-Sep-2023 | m062xSP_TSH1-4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) SDD GENECP | -1139.5104348; Eh | |||
| 11-Nov-2022 | /M_C20H12S4/Pt_C20H12S4 rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -242.21152249; eV |
Results 36611-36620 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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