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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 5b/Optimization_frequencies TS1-2bc-dd-Cl | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP GEN | -2297.69352009; Eh | |||
| 15-May-2026 | /Figure 5b/Optimization_frequencies TS1-2bc-dd-S | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP GEN | -2297.69720618; Eh | |||
| 15-May-2026 | /Figure S9/IRC IRC-TS1-Int1-2ac-dd opt | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GEN | -2297.70625333; Eh | |||
| 15-May-2026 | /Figure S9/Optimization_frequencies 2a | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP GEN | -2850.74827995; Eh | |||
| 15-May-2026 | /Figure 5b/Optimization_frequencies Sulfoxide | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP GEN | -552.969056082; Eh | |||
| 15-May-2026 | /Figure S9/IRC IRC-TS1-Int2-2ac-dd | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | - | -2297.69222353; Eh | |||
| 15-May-2026 | /Figure S9/Optimization_frequencies Int3-2ac-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 S9/Optimization_frequencies Int3-2ac-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 S9/Optimization_frequencies TS2-2ac-dd-Cl | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP GEN | -2297.67329893; Eh | |||
| 15-May-2026 | /Figure S9/Optimization_frequencies TS1-2ac-dd | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP GEN | -2297.69067410; 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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