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/ni/111 ni-4a13-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -331.93206298; eV | |||
 | 6-Feb-2025 | /InSnBr3_Pm3m HSE06 | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 10:02:23) complex | Single point | DFT | - | -19.06710169; eV | |||
 | 5-May-2020 | 4R-red-(Oₛₛ)OCCO-site-3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1872.12917277; eV | |||
| 1-Sep-2023 | OTFAanion | Xie, Jiale | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | DEF2TZVP | -526.3710256; Eh | |||
| 26-Aug-2024 | geom3_partial_diimine_w4_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -2646.16508035; Eh | |||
 | 28-May-2022 | /CuAg Ag(711)-3x3-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -123.62517960; eV | |||
 | 3-May-2020 | dimer_2pyr_spinorbit | Petrus, Enric | ADF; 2016 | Single point | SAOP | TZP | - | |||
 | 3-May-2020 | u2o4_2oh_4py | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 3-May-2020 | uo2_2no3_2h2o | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 3-May-2020 | hno3 | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - |
Results 18801-18810 of 106048 (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 >