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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-May-2026 | /Figure 5b/Single_points Int1-2bc-dd | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP GEN | -2298.7963969; Eh | |||
| 15-May-2026 | /Figure 5b/Optimization_frequencies 2c-S | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP GEN | -2850.75666765; Eh | |||
| 15-May-2026 | /Figure 5b/Optimization_frequencies 2b | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP GEN | -2850.75337925; Eh | |||
| 15-May-2026 | /Figure 5b/Single_points TS1-2ab-dd-Cl | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GEN | -2298.78580925; Eh | |||
| 15-May-2026 | /Figure 5b/Single_points Int2-2bc-dd-Cl | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GEN | -2298.7958693; Eh | |||
| 15-May-2026 | /Figure 5b/Single_points TS1-2ab-dd-S | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GEN | -2298.78803903; Eh | |||
| 15-May-2026 | /Figure 5b/Single_points Sulfoxide | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2TZVP | -553.251909860; Eh | |||
| 15-May-2026 | /Figure 5b/Optimization_frequencies Int2-2bc-dd-Cl | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP GEN | -2297.70278213; Eh | |||
| 15-May-2026 | /Figure 5b/Optimization_frequencies Int2-2bc-dd-S | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP GEN | -2297.70355487; Eh | |||
| 15-May-2026 | /Figure 5b/Optimization_frequencies Int1-2bc-dd | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP GEN | -2297.70036199; Eh |
Results 397101-397110 of 397199 (Search time: 0.214 seconds).
Discover
Subject
- 12381 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6643 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
- next >