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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Jun-2022 | /Oxazolidinone_oxidation_intermediates Oxazolidinone | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -139.29714256; eV | |||
 | 16-Jan-2026 | /FG_dataset/amides/cd/0001 cd-37X1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -104.75058765; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-2CuCO3-1-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -439.02239173; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-2CuCO3-1-E-n02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -438.78228977; eV | |||
 | 26-Mar-2024 | TSB2b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1830.50792247; Eh | |||
| 26-Mar-2024 | TSB3 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1522.10799849; Eh | |||
 | 13-Jun-2022 | /Oxazolidinone_oxidation_intermediates Oxazolidinone_dione_product | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -138.90765670; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_d/Zn_sq_C4S1_C5S1_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.30969923; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S1_d/Ir_sq_C4S1_C5S1_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.45127846; eV | |||
 | 13-Jun-2022 | /Frequencies g-CN | Nikačević, Pavle | vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex | Frequencies | DFT | - | -1451.34415945; eV |
Results 46911-46920 of 104079 (Search time: 0.068 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 >