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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2024 | geom27_nox_w11_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1164.286156; Eh | |||
 | 6-Sep-2024 | /M06L/Mo Mo02O07-0H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
| 26-Aug-2024 | geom55_w10_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -764.3448976; Eh | |||
| 26-Aug-2024 | geom101_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -535.022309; Eh | |||
 | 6-Sep-2024 | /PBE/W W10O32-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -13.82667080; Eh | |||
 | 6-Sep-2024 | /PBE/W W12O40-0H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -17.41544819; Eh | |||
 | 6-Sep-2024 | /B3LYP/PMo P00Mo03O11-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 23-Jul-2025 | /TiO2(110)/CxHyS/Dimethylsulfane/hollow_M5c-Oip config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1126.95907511; eV | |||
| 26-Aug-2024 | geom27_nox2_w6_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1105.5810306; Eh | |||
| 26-Aug-2024 | geom27_nox2_w4_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -952.694566; Eh |
Results 72061-72070 of 104408 (Search time: 0.043 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 >