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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/INCAR_config_5 U_6_0 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -711.31936562; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/INCAR_config_5 U_6_2 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -710.75047053; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/INCAR_config_5 U_5_8 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -711.89519369; eV | |||
| 2-Jul-2025 | /Bulk_structure/CuWO4_3/bulk/INCAR_config_5 U_6_4 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -710.19352725; eV | |||
 | 25-Sep-2025 | /HFIP_mechanism sp_triplet_EDA_complex | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -1125.208737; Eh | |||
 | 25-Sep-2025 | /HFIP_mechanism sp_ts_methanol_formation | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -905.2815962; Eh | |||
 | 25-Sep-2025 | /side_reactions sp_ts_ketone_formation | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -865.3663475; Eh | |||
 | 25-Sep-2025 | /HFIP_mechanism sp_I1a | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -452.9995828; Eh | |||
 | 25-Sep-2025 | /HFIP_mechanism sp_I1b | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -556.4793897; Eh | |||
 | 25-Sep-2025 | /HFIP_mechanism sp_2h | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -567.95412; Eh |
Results 85841-85850 of 104079 (Search time: 0.052 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
- 3932 Copper
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