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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Mar-2026 | Mannich_S_initial_TS168_2 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.652971744803; Eh | - | - | |
| 6-Mar-2026 | Mannich_S_initial_TS144_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.652730261238; Eh | - | - | |
| 6-Mar-2026 | Mannich_S_initial_TS147_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.644527895603; Eh | - | - | |
| 6-Mar-2026 | Mannich_S_initial_TS148_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.652828622809; Eh | - | - | |
| 6-Mar-2026 | Mannich_S_initial_TS154_1 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.648152385651; Eh | - | - | |
| 6-Mar-2026 | Mannich_S_initial_TS167_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.646230902783; Eh | - | - | |
| 6-Mar-2026 | Mannich_S_initial_TS154_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.648148728957; Eh | - | - | |
| 6-Mar-2026 | Mannich_S_initial_TS151_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.645661997480; Eh | - | - | |
| 6-Mar-2026 | Mannich_S_initial_TS162_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.653919658720; Eh | - | - | |
| 6-Mar-2026 | Mannich_S_initial_TS340_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.655247293864; Eh | - | - |
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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
- 3761 BF3 Solvation
- 3145 Homogeneous catalysis
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