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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_second_TS189 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.650073768102; Eh | - | - | |
| 6-Mar-2026 | Mannich_S_second_TS195 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.640086807674; Eh | - | - | |
| 6-Mar-2026 | Mannich_S_second_TS197 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.657335172129; Eh | - | - | |
| 6-Mar-2026 | Mannich_S_second_TS199 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.640082802400; Eh | - | - | |
| 6-Mar-2026 | Mannich_S_second_TS200 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.647529929836; Eh | - | - | |
| 6-Mar-2026 | Mannich_R_initial_TS116_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.651085211472; Eh | - | - | |
| 6-Mar-2026 | Mannich_R_initial_TS121_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.648564552539; Eh | - | - | |
| 6-Mar-2026 | Mannich_R_initial_TS125_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.654719388567; Eh | - | - | |
| 6-Mar-2026 | Mannich_R_initial_TS122_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.654716034494; Eh | - | - | |
| 6-Mar-2026 | Mannich_R_initial_TS126_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.650576212449; 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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