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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 5a/IRC IRC TS1-Int1-2ab-cd | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | - | -2390.38733467; Eh | |||
| 15-May-2026 | /Figure S10/Optimization_frequencies TS1-2bc-cd-Cl | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP GEN | -2390.38244400; Eh | |||
| 15-May-2026 | /Figure S10/Optimization_frequencies TS1-2bc-cd-S | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP GEN | -2390.38733694; Eh | |||
| 15-May-2026 | /Figure 5a/Single_points Int1-2ab-cd | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP GEN | -2391.6679053; Eh | |||
| 15-May-2026 | /Figure 5a/Single_points TS1-2ab-cd | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP GEN | -2391.64235821; Eh | |||
| 15-May-2026 | /Figure 5a/Single_points Int2-2ab-cd | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP GEN | -2391.6704422; Eh | |||
| 15-May-2026 | /Figure 5a/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 | |||
| 15-May-2026 | /Figure 5a/Single_points 2a | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GEN | -2852.0851938; Eh | |||
| 15-May-2026 | /Figure 5a/Single_points Chloride | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | GEN | -460.385107500; Eh | |||
| 15-May-2026 | /Figure S10/IRC IRC TS1-Int2-2bc-cd-S | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | - | -2390.40087770; Eh |
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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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