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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_TS107 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -3667.649974680535; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS73_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.826565088427; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS75_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.825551023593; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS79_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.829953569238; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS84_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.828250613245; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS71_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.827444233371; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS70_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.834330225401; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS60_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.832267148913; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS46_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.834335033525; Eh | - | - | |
![]() | 6-Mar-2026 | Hydroamination_R_initial_TS53_0 | Matsutani, Satoshi | GRRM; 23 | SADDLE | B3LYP | def2svp:pm7) | -5372.834335007986; 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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