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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-May-2026 | /Figure S9/Single_points TS2-2ac-dd-S | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GEN | -2298.76214032; Eh | |||
| 15-May-2026 | /Figure S9/Single_points TS1-2ac-dd | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GEN | -2298.77612023; Eh | |||
| 15-May-2026 | /Figure S10/Optimization_frequencies Chloride | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GEN | -460.154333673; Eh | |||
| 15-May-2026 | /Figure S10/Optimization_frequencies Int2-2bc-cd-Cl | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP GEN | -2390.41545772; Eh | |||
| 15-May-2026 | /Figure S10/Single_points Int1-2bc-cd-Cl | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP GEN | -2391.6704423; Eh | |||
| 15-May-2026 | /Figure S10/Single_points Int1-2bc-cd-S | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP GEN | -2391.6760754; Eh | |||
| 15-May-2026 | /Figure S10/Single_points TS1-2bc-cd-Cl | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GEN | -2391.63786217; Eh | |||
| 15-May-2026 | /Figure S10/Single_points Int2-2bc-cd-Cl | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GEN | -2391.6738814; Eh | |||
| 15-May-2026 | /Figure S10/Single_points 2c-S | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP GEN | -2852.0922014; Eh | |||
| 15-May-2026 | /Figure S10/Single_points 2b | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP GEN | -2852.0891354; Eh |
Results 397141-397150 of 397199 (Search time: 0.264 seconds).
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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
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