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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jan-2026 | /FG_dataset/group2/zn/0001 zn-2401-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -86.03026434; eV | |||
 | 15-May-2020 | H2Mo7O24 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
| 15-May-2020 | HMo8O26 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
| 15-May-2020 | Mo8O26 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
| 10-Jan-2020 | propylene_carbonate | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | - | VSTO-6G ZDO | -0.216763889026; Eh | |||
| 10-Jan-2020 | hemicarbonate | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | - | VSTO-6G ZDO | -0.388629199435; Eh | |||
| 10-Jan-2020 | ts1 | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | - | VSTO-6G ZDO | -0.326085461755; Eh | |||
| 10-Jan-2020 | ts2 | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | - | VSTO-6G ZDO | -0.360386793601; Eh | |||
| 10-Jan-2020 | tma | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | - | VSTO-6G ZDO | 0.126753098953; Eh | |||
| 10-Jan-2020 | co2 | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | - | VSTO-6G ZDO | -0.136085957426; Eh |
Results 20791-20800 of 103542 (Search time: 0.013 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 >