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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2024 | geom5_nox2_w9_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -1335.4137556; Eh | |||
| 26-Aug-2024 | geom109_nox_w6_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -782.0886589; Eh | |||
 | 18-Jun-2024 | /Transition_states/Rh/111 2321-2221 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 25-Apr-2024 | /Ag/110/no_cation/H_ opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -187.11483441; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c4_0134/Zn_Fe_N_din6_s_c4_0134 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.98245083; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c4_0134/Ru_Fe_N_din6_s_c4_0134 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -617.02607206; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c4_0134/Zn_Fe_N_din6_s_c4_0134 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -609.98527996; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c4_0134/Ru_Fe_N_din6_s_c4_0134 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -616.99423328; eV | |||
 | 23-Jul-2025 | /TiO2(110)/Imines/N-methylmethanimine/bridge_Obr config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1125.56608804; eV | |||
| 26-Aug-2024 | geom109_nox2_w10_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1411.3280297; Eh |
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- 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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