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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_TS150 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.660252831398; Eh | - | - | |
![]() | 6-Mar-2026 | Mannich_R_second_TS152 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.660259883496; Eh | - | - | |
![]() | 6-Mar-2026 | Mannich_R_second_TS135 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.654595694712; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS381_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.835269490373; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS415_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.827603971537; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS454_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.833154434456; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS405_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.833156838003; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS404_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.833156402548; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS399_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.827600969139; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS383_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.834331349988; 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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