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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Mar-2026 | aldol_anion_second_TS195 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -738.724139679149; Eh | - | - | |
| 6-Mar-2026 | aldol_anion_second_TS196 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -738.720669278629; Eh | - | - | |
| 6-Mar-2026 | aldol_anion_second_TS187 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -738.722511733181; Eh | - | - | |
| 6-Mar-2026 | aldol_anion_second_TS194 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -738.722144025904; Eh | - | - | |
| 6-Mar-2026 | aldol_anion_second_TS192 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -738.724302642394; Eh | - | - | |
| 6-Mar-2026 | aldol_anion_second_TS191 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -738.720793392633; Eh | - | - | |
| 6-Mar-2026 | aldol_anion_second_TS193 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -738.724490850628; Eh | - | - | |
| 6-Mar-2026 | aldol_diffsub_initial_TS141_1 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -774.607176338371; Eh | - | - | |
| 6-Mar-2026 | aldol_diffsub_initial_TS139_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -774.594908376560; Eh | - | - | |
| 6-Mar-2026 | aldol_diffsub_initial_TS145_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -774.602494447867; 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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