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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_neutral_initial_TS291_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.260745050999; Eh | - | - | |
| 6-Mar-2026 | aldol_neutral_initial_TS300_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.262482460285; Eh | - | - | |
| 6-Mar-2026 | aldol_neutral_initial_TS301_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.262840889979; Eh | - | - | |
| 6-Mar-2026 | aldol_neutral_initial_TS296_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.263643301884; Eh | - | - | |
| 6-Mar-2026 | aldol_neutral_initial_TS279_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.262251714222; Eh | - | - | |
| 6-Mar-2026 | aldol_neutral_second_TS17 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.266262151400; Eh | - | - | |
| 6-Mar-2026 | aldol_neutral_second_TS18 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.266778223829; Eh | - | - | |
| 6-Mar-2026 | aldol_neutral_second_TS21 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.264713122216; Eh | - | - | |
| 6-Mar-2026 | aldol_neutral_second_TS22 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.266427516307; Eh | - | - | |
| 6-Mar-2026 | aldol_neutral_second_TS13 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.265221816938; 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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