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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2024 | TS1N | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | CC-PVTZ | -773.5071597; Eh | |||
 | 17-Feb-2023 | /M_P_din6_as_c3_165/Fe_P_din6_as_c3_165 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.42059606; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c3_165/Cd_P_din6_as_c3_165 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.10488275; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c3_164/Zn_P_din6_as_c3_164 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.24321958; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c3_163/Ni_P_din6_as_c3_163 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.89969029; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c3_164/Ir_P_din6_as_c3_164 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.48629730; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c3_163/Cd_P_din6_as_c3_163 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.21760582; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c3_164/Ag_P_din6_as_c3_164 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.47304451; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c3_164/Pt_P_din6_as_c3_164 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.99674551; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c3_163/Fe_P_din6_as_c3_163 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.14959907; eV |
Results 27271-27280 of 101944 (Search time: 0.016 seconds).
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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