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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2024 | geom21_nox_w6_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -782.0897933; Eh | |||
 | 13-Jan-2026 | /Lindqvist/W/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | 6-31G* LANL2DZ GENECP | -1838.3757635; Eh | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-ref-au-H2O-CO2-t-2997-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1402.41700422; eV | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-ref-au-H2O-CO2-t-2996-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1402.50594698; eV | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2934-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.81132239; eV | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2974-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.43090662; eV | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2973-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.41330194; eV | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2941-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.64787754; eV | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2960-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.77665256; eV | |||
 | 16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2952-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1423.95061127; eV |
Results 58671-58680 of 104126 (Search time: 0.07 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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