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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_TS88 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.648061581516; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS101_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.827603948122; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS108_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.822228224925; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS123_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.835269414171; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS134_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.833166722367; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS106_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.831508597811; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS93_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.827447579809; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS86_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.814016443848; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS85_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.820050808460; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS91_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.820436834100; 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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