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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Mar-2026 | aldol_neutral_second_TS95 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.260833285236; Eh | - | - | |
| 6-Mar-2026 | aldol_neutral_second_TS96 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.262752766999; Eh | - | - | |
| 6-Mar-2026 | aldol_neutral_second_TS98 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.262018136598; Eh | - | - | |
| 6-Mar-2026 | aldol_neutral_second_TS97 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.261875045573; Eh | - | - | |
 | 12-May-2026 | /NiII_final/2-PyOTf NiOTf2Pydppf_sp | Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen | Orca; 6.1.0; RELEASE | Single point | DFT | ma-def2-qzvp | -5976.74787828213812; Eh | |||
| 6-Mar-2026 | aldol_neutral_second_TS165 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.265396824544; Eh | - | - | |
| 6-Mar-2026 | aldol_neutral_second_TS166 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.264108492836; Eh | - | - | |
| 6-Mar-2026 | aldol_neutral_second_TS163 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.262837180901; Eh | - | - | |
| 6-Mar-2026 | aldol_neutral_second_TS162 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.264304990526; Eh | - | - | |
| 6-Mar-2026 | aldol_neutral_second_TS157 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.265095590034; Eh | - | - |
Results 389951-389960 of 402373 (Search time: 0.202 seconds).
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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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