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Collection hits:
| Collection Name |
|---|
| polyfunctional_catalyst_for_nitro_aldol |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Mar-2026 | TSIIIai_sp | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point | U-DFT | def2-TZVP | -5368.990150252; Eh | |||
 | 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 | IVs_sp | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point | U-DFT | def2-TZVP | -5369.001015918; Eh | |||
 | 5-Mar-2026 | S_product_sp | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point | U-DFT | def2-TZVP | -744.1794189602; Eh | |||
 | 5-Mar-2026 | R_product_sp | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point | U-DFT | def2-TZVP | -744.1794096696; Eh | |||
 | 5-Mar-2026 | TSIs_sp | Schmoltzi, Lisa; Kästner, Johannes | - | Single point | U-DFT | def2-TZVP | -4869.809217397; Eh |
Results 384141-384150 of 397199 (Search time: 0.207 seconds).
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Subject
- 12381 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6643 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
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