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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_TS160 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.656704093517; Eh | - | - | |
| 6-Mar-2026 | Mannich_S_second_TS161 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.657364500605; Eh | - | - | |
| 6-Mar-2026 | Mannich_S_second_TS164 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.657273551387; Eh | - | - | |
| 6-Mar-2026 | Mannich_S_second_TS165 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.660941867425; Eh | - | - | |
| 6-Mar-2026 | Mannich_S_second_TS153 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.650428740775; Eh | - | - | |
| 6-Mar-2026 | Mannich_R_initial_TS79_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.657612686744; Eh | - | - | |
| 6-Mar-2026 | Mannich_R_initial_TS76_2 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.648083930169; Eh | - | - | |
| 6-Mar-2026 | Mannich_R_initial_TS70_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.643141162564; Eh | - | - | |
| 6-Mar-2026 | Mannich_R_initial_TS76_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.648083430719; Eh | - | - | |
| 6-Mar-2026 | Mannich_R_initial_TS80_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.645270047891; 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
- 3145 Homogeneous catalysis
- 3047 boron
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