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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-May-2024 | /Phosphomolybdates P00Mo03O09-2H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -3.42095384; Eh | |||
 | 6-Sep-2024 | /M06L/V V05O14-2H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /M06L/V V05O15-1H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /PBE/Mo Mo02O07-2H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 18-Jun-2024 | /Transition_states/Cd/0001 2314-2214 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | - | |||
 | 27-Jul-2024 | /Ni_211/TS TS_CH3+H__CH4 | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -656.01217196; eV | |||
 | 13-May-2024 | /Phosphomolybdates P00Mo03O11-2H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -4.73054485; Eh | |||
 | 13-May-2024 | /Phosphomolybdates P00Mo01O04-0H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -1.74570419; Eh | |||
 | 26-Aug-2024 | geom24_nox2_w9_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1334.8988737; Eh | |||
| 26-Aug-2024 | geom4_w8_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -611.7785309; Eh |
Results 75671-75680 of 104126 (Search time: 0.044 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 >