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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Aug-2025 | III-P | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2204.41186223; Eh | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/zn/0001 zn-44S1-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -108.47303522; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c3_163/Cd_Fe_N_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 | - | -628.44421646; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_g_v2/Ni_Fe_N_din4_x2_c2_g_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -635.84672559; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_02/Os_Fe_N_din6_s_c2_02 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -617.83878115; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s/M_Fe_N_din6_s_c2_02/Ag_Fe_N_din6_s_c2_02 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -609.91876783; eV | |||
| 19-Mar-2026 | /AsMoW As01Mo07W04O39-3H-iso-14526744 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.28940152; Eh | |||
| 19-Mar-2026 | /AsMoW As01Mo05W07O40-0H-iso-23950453 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.60768169; Eh | |||
| 30-Aug-2025 | VIIb-P | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2204.45048253; Eh | |||
| 30-Aug-2025 | VIIa-P | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2204.43986656; 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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