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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energies_of_metal_phase/Energies_of_Ni FM-HSE | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -13.25486336; eV | |||
 | 24-Feb-2020 | /PaperStructures/Solvation/b3lyp/solution Benzaldehyde | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -345.719632320; Eh | |||
 | 24-Feb-2020 | /PaperStructures/Solvation/b3lyp/solution NButylamine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -213.904198497; Eh | |||
 | 24-Feb-2020 | /PaperStructures/Solvation/b3lyp/vacuum TS2NW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ | -849.9664305; Eh | |||
 | 24-Feb-2020 | /PaperStructures/Solvation/b3lyp/vacuum TS2N | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ | -773.4725162; Eh | |||
 | 24-Feb-2020 | /PaperStructures/Solvation/b3lyp/vacuum TS2WW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ | -712.5390967; Eh | |||
 | 24-Feb-2020 | /PaperStructures/Solvation/b3lyp/vacuum TS2W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ | -636.0293841; Eh | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-COCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -376.88551173; eV | |||
 | 24-Feb-2020 | /PaperStructures/Solvation/b3lyp/solution Water | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -76.4666514750; Eh | |||
 | 24-Feb-2020 | /PaperStructures/Solvation/b3lyp/vacuum TS2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ | -559.5340631; Eh |
Results 4141-4150 of 104124 (Search time: 0.005 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 >