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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_initial_TS475_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.647846349098; Eh | - | - | |
| 6-Mar-2026 | Mannich_S_initial_TS473_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.647162168369; Eh | - | - | |
| 6-Mar-2026 | Mannich_S_initial_TS474_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.657891425919; Eh | - | - | |
| 6-Mar-2026 | Mannich_S_initial_TS484_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.661301099799; Eh | - | - | |
| 6-Mar-2026 | Mannich_S_initial_TS485_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.642589047593; Eh | - | - | |
| 6-Mar-2026 | Mannich_S_initial_TS488_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.638371818262; Eh | - | - | |
| 6-Mar-2026 | Mannich_S_initial_TS472_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.658920549400; Eh | - | - | |
| 6-Mar-2026 | Mannich_S_second_TS112 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.650167892605; Eh | - | - | |
| 6-Mar-2026 | Mannich_S_second_TS114 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.665681523733; Eh | - | - | |
| 6-Mar-2026 | Mannich_S_second_TS120 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.644758022298; 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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