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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jun-2026 | /angle-scan 105-opt | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Restricted geometry optimization | U-DFT | def-TZVP; def2-TZVP | -4122.204928634; Eh | |||
| 17-Jun-2026 | /angle-scan 105-nbo | O'Leary, Cara; Vlaisavljevich, Bess | AMS; 2024.105; r241119 | Single point | PBE | - | -945.392418; eV |
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- 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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