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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Mar-2026 | TSIVs_sp | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point | U-DFT | def2-TZVP | -5369.001653610; Eh | |||
 | 5-Mar-2026 | TSIIIbi_sp | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point | U-DFT | def2-TZVP | -5368.985348893; Eh | |||
 | 5-Mar-2026 | TSIIIs_sp | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point | U-DFT | def2-TZVP | -5368.989765643; Eh | |||
 | 5-Mar-2026 | TSIIi_sp | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point | U-DFT | def2-TZVP | -5369.009168034; Eh | |||
 | 5-Mar-2026 | V_sp | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point | U-DFT | def2-TZVP | -5369.017909707; Eh | |||
 | 5-Mar-2026 | TSIs_sp | Schmoltzi, Lisa; Kästner, Johannes | - | Single point | U-DFT | def2-TZVP | -4869.809217397; Eh | |||
 | 6-Mar-2026 | aldol_neutral_initial_TS60_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.263561013796; Eh | - | - | |
| 6-Mar-2026 | aldol_neutral_initial_TS61_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.263620255909; Eh | - | - | |
| 6-Mar-2026 | aldol_neutral_initial_TS74_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.264111913774; Eh | - | - | |
| 6-Mar-2026 | aldol_neutral_initial_TS75_0 | Matsutani, Satoshi | GRRM; 23 | Saddle | wB97XD | def2svpp | -739.262958695456; 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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