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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2024 | geom107_nox_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -858.5275612; Eh | |||
| 26-Aug-2024 | geom59_nox_w12_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1240.7215586; Eh | |||
| 26-Aug-2024 | geom107_nox_w8_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -934.9646713; Eh | |||
| 26-Aug-2024 | geom59_nox_w4_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -629.2009054; Eh | |||
| 26-Aug-2024 | geom16_nox_w6_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -782.0905553; Eh | |||
 | 6-Sep-2024 | /PBE/Nb Nb01O05-5H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -2.43911304; Eh | |||
 | 18-Jun-2024 | /Transition_states/Rh/111 1011-1001+0011 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Improved Dimer Method | DFT | - | - | |||
| 26-Aug-2024 | geom59_LLT_nox2_w5 | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1029.1400341; Eh | |||
| 26-Aug-2024 | geom298_nox_w8_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -934.9574175; Eh | |||
 | 6-Sep-2024 | /PBE/Nb Nb01O04-3H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -1.91474693; Eh |
Results 75391-75400 of 104126 (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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