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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Jul-2020 | Mo5O17_1H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -6.70605498; Eh | |||
 | 24-Jul-2020 | Mo5O17_0H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -6.70311777; Eh | |||
 | 24-Jul-2020 | Mo6O20_0H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -7.83543909; Eh | |||
 | 24-Jan-2020 | /opt/Ru/CBr hcp | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -328.66640017; eV | |||
 | 24-Jan-2020 | /opt/Ru/C top | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -323.99310678; eV | |||
 | 24-Jul-2020 | Mo6O20_2H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -7.78808229; Eh | |||
 | 24-Jul-2020 | Mo7O23_2H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -8.88080961; Eh | |||
 | 24-Jul-2020 | Mo7O23_1H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -8.94024405; Eh | |||
 | 24-Jul-2020 | Mo7O24_0H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -9.45255799; Eh | |||
 | 24-Jul-2020 | Mo7O23_0H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -8.95380425; Eh |
Results 16361-16370 of 103542 (Search time: 0.011 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 >