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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-May-2024 | /Cu/BS2/PMe3 B2 | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GEN | -2586.1866609; Eh | |||
 | 9-May-2024 | /Cu/BS2/PCF3_3 B1 | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GEN | -5569.5879537; Eh | |||
 | 9-May-2024 | /Cu/BS2/PMe3 B3 | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GEN | -2333.5536396; Eh | |||
 | 26-Aug-2024 | geom54_nox_w7_nodisp_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -858.8366922; Eh | |||
 | 6-Sep-2024 | /M06L/Ta Ta06O19-1H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /M06L/Ta Ta10O28-0H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /PBE/W W04O15-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -6.66334591; Eh | |||
 | 18-Jun-2024 | /Transition_states/Co/0001 2522-2424 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | - | |||
 | 18-Jun-2024 | /Transition_states/Co/0001 2415-2315 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | - | |||
 | 18-Jun-2024 | /Transition_states/Co/0001 2225-2122 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | - |
Results 75521-75530 of 104126 (Search time: 0.044 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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