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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/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 5a/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 5a/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 5a/IRC IRC TS1-Int2-2ab-cd | Roca Sanchez, Izan; Luis Luis, Josep Maria; Romero Garcia, Maria Isabel | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | - | -2390.40736536; Eh | |||
| 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 | |||
| 20-May-2026 | /UNpt UNpt-singlepoint | O'Leary, Cara; Vlaisavljevich, Bess | AMS; 2024.105; r241119 | Single point | PBE | - | -942.340308; eV | |||
 | 18-May-2026 | /NMR_Files/Compound_1_Files/Opt_Files Conformer_1 | Ross, Alicia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -811.793561001; Eh | |||
| 20-May-2026 | /UBn UBn-singlepoint | O'Leary, Cara; Vlaisavljevich, Bess | AMS; 2024.105; r241119 | Single point | PBE | - | -945.171318; eV | |||
| 20-May-2026 | /UNpt UNpt-eda | O'Leary, Cara; Vlaisavljevich, Bess | AMS; 2024.105; r241119 | Single point | PBE | - | -6.524008; eV | |||
 | 18-May-2026 | /Optimization_Product_Structures Compound_39a | Ross, Alicia | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVP | -811.0498969; Eh |
Results 397561-397570 of 397867 (Search time: 0.264 seconds).
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Subject
- 12577 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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