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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2024 | geom0_w12_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -917.689279; Eh | |||
| 26-Aug-2024 | geom0_w12_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -917.2445868; Eh | |||
 | 6-Sep-2024 | /M06L/Ta H5O2 | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
| 26-Aug-2024 | geom15_nox2_w11_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1487.7826598; Eh | |||
 | 6-Sep-2024 | /M06L/Nb Nb24O72-09H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 18-Jun-2024 | /Transition_states/Co/0001 2316-1312+1001 | 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 2221-1111+1111 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | - | |||
 | 6-Sep-2024 | /PBE/Mo Mo36O128-33H | Buils, Jordi | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 6-Sep-2024 | /PBE/W H4O2 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 23-Jul-2024 | /Ni_211 Ni-CHOH | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -656.42022925; eV |
Results 71551-71560 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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