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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2024 | /M06L/PMo P02Mo05O23-0H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /M06L/PMo P01Mo06O22-1H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /M06L/PMo P01Mo09O31-0H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/pt/111 pt-8a02-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -394.23149472; eV | |||
 | 19-Nov-2024 | /Ag/111/Li_3_H2O/HCOOH opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -266.48840125; eV | |||
 | 19-Nov-2024 | /Ag/111/Li_3_H2O/HCOOH freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -266.48817225; eV | |||
 | 19-Mar-2026 | /AsMoW As01Mo04W05O34-3H-iso-2593 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -14.44562383; Eh | |||
| 19-Mar-2026 | /AsMoW As01Mo05W04O31-2H-iso-0 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -12.60619708; Eh | |||
| 26-Aug-2024 | geom9_nox_w5_nodisp_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -705.8847419; Eh | |||
 | 6-Sep-2024 | /M06L/PMo P01Mo09O31-3H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - |
Results 78481-78490 of 104126 (Search time: 0.051 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 >