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-Sep-2022 | /Retention i5-Cl-trans-s-1 | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G* GENECP | -3569.06793514; Eh | |||
 | 16-Sep-2022 | /Cl_system i4-Cl-t-freq | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G* GENECP | -3220.01997259; Eh | |||
 | 16-Sep-2022 | /Cl_system TS45-Cl-s-c | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G* GENECP | -3529.66943279; Eh | |||
 | 16-Sep-2022 | /Cl_system i4-Cl-t | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G* GENECP | -3220.01997259; Eh | |||
 | 16-Sep-2022 | /MECP/MECP5/Cl SP-MECP5-Cl-3 | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311++G** GENECP | -3530.497765; Eh | |||
 | 16-Sep-2022 | /MECP/MECP5/Cl SP-MECP5-Cl-1 | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** GENECP | -3530.4921872; Eh | |||
 | 6-Sep-2022 | /Decanol_adsorption (520)-decanol | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -536.83232187; eV | |||
 | 16-Feb-2023 | /M_S_din6_as_c3_124/Cu_S_din6_as_c3_124 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.72739342; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_123/Ni_S_din6_as_c3_123 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.25612370; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_123/Os_S_din6_as_c3_123 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.29461510; eV |
Results 29601-29610 of 103542 (Search time: 0.018 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 >