Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-May-2024 | /Cu/BS2/NHC B3 | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GEN | -2177.3198949; Eh | |||
 | 18-Jun-2024 | /Transition_states/Co/0001 2512-2414 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | - | |||
 | 6-Sep-2024 | /M06L/PMo P02Mo05O23-2H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /M06L/PMo P00Mo03O11-2H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /M06L/PMo P01Mo12O40-1H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /PBE/W W05O19-2H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -8.46639682; Eh | |||
 | 6-Sep-2024 | /PBE/W W05O19-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -8.40989156; Eh | |||
 | 18-Jun-2024 | /Transition_states/Co/0001 2521-2423 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | - | |||
 | 6-Sep-2024 | /B3LYP/PMo H3O | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 23-Jul-2024 | /Ni_110 Ni-HCOOH | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -466.97508192; eV |
Results 76091-76100 of 104126 (Search time: 0.045 seconds).
Discover
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
- next >