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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-May-2025 | zn-COOH_cyclam-3e_acetonitrile | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ CC-PVDZ GEN | -1692.17231317; Eh | |||
 | 6-May-2025 | zn-CO2_cyclam-2e_M3_acetonitrile | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ CC-PVDZ GEN | -1691.56559879; Eh | |||
 | 6-May-2025 | zn-cl_cyclam-1e_acetonitrile | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ CC-PVDZ GEN | -1963.28553394; Eh | |||
 | 6-May-2025 | zn-CO_cyclam-1e_acetonitrile | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ CC-PVDZ GEN | -1616.18606975; Eh | |||
 | 6-May-2025 | zn-CO2_cyclam-1e_acetonitrile | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ CC-PVDZ GEN | -1691.47948218; Eh | |||
 | 6-May-2025 | zn-cl_cyclam_acetonitrile | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ CC-PVDZ GEN | -1963.20018293; Eh | |||
 | 6-May-2025 | zn-CO_cyclam_2_acetonitrile | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ CC-PVDZ GEN | -1616.09614458; Eh | |||
 | 6-May-2025 | DSi-2e_M1_H_Oc-b-back_FREQ | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | LANL2DZ CC-PVDZ GEN | -7548.61017318; Eh | |||
 | 6-May-2025 | DSi-1e_H_Oc-b-back_FREQ | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | LANL2DZ CC-PVDZ GEN | -7548.47079666; Eh | |||
 | 6-May-2025 | DSi-2e_M1_FREQ | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | LANL2DZ CC-PVDZ GEN | -7548.13789863; Eh |
Results 91171-91180 of 91738 (Search time: 0.051 seconds).
Discover
Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3760 Copper
- next >