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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_R_second_TS127 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.652131838366; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS294_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.832164171065; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS295_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.833154769235; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS305_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.835265035342; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS323_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.831137920003; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS332_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.806198135830; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS354_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.833157397789; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS301_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.833154328390; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS335_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.833155776038; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS340_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.833154027709; Eh | - | - |
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- 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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