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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_second_TS174 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.264067394968; Eh | - | - | |
| 6-Mar-2026 | aldol_neutral_second_TS176 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.263715717984; Eh | - | - | |
| 6-Mar-2026 | aldol_neutral_second_TS177 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.266172993417; Eh | - | - | |
| 6-Mar-2026 | aldol_neutral_second_TS175 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.263046602961; Eh | - | - | |
| 6-Mar-2026 | aldol_anion_initial_TS44_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -738.720611322576; Eh | - | - | |
| 6-Mar-2026 | aldol_anion_initial_TS11_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -738.725904616743; Eh | - | - | |
| 6-Mar-2026 | aldol_anion_initial_TS35_1 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -738.723922117252; Eh | - | - | |
| 6-Mar-2026 | aldol_anion_initial_TS22_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -738.726292915235; Eh | - | - | |
| 6-Mar-2026 | aldol_anion_initial_TS41_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -738.728081976703; Eh | - | - | |
| 6-Mar-2026 | aldol_anion_initial_TS28_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -738.723158980738; 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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