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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2024 | geom59_ae_A_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | CC-PVTZ | -6745.2922621; Eh | |||
 | 6-Sep-2024 | /PBE/Nb Nb01O05-3H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -2.44004212; Eh | |||
| 26-Aug-2024 | geom59_ae_A | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-31G | -6741.420602; Eh | |||
| 26-Aug-2024 | geom106_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -535.0237565; Eh | |||
 | 6-Sep-2024 | /PBE/Nb Nb01O03-3H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -1.20018597; Eh | |||
 | 18-Jun-2024 | /Transition_states/Rh/111 2223-2112+0111 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
| 26-Aug-2024 | geom16_nox2_w6_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1105.5812623; Eh | |||
| 26-Aug-2024 | geom106_nox_w6_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -782.0886704; Eh | |||
| 26-Aug-2024 | geom58_nox_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -858.5261977; Eh | |||
 | 6-Sep-2024 | /PBE/V V10O28-2H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -12.18217163; Eh |
Results 71391-71400 of 104445 (Search time: 0.043 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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