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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Mar-2026 | Compound 3 syn conformation PBE pcJ2 | Chavez, Daniel; Cooksy, Andrew; Aguirre, Gerardo; Pearce, Harrison; Navarrette, Angelica; Ariaza, Fernanda | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | GENECP | -836.706921; Eh | |||
 | 5-Mar-2026 | IVi_opt | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point Minimum | U-DFT | def2-mSVP | -5360.447991126; Eh | |||
 | 5-Mar-2026 | IVs_opt | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point Minimum | U-DFT | def2-mSVP | -5360.425422268; Eh | |||
 | 5-Mar-2026 | TSIIIbi_opt | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point TS | U-DFT | def2-mSVP | -5360.404516451; Eh | |||
 | 5-Mar-2026 | TSIIIs_opt | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point TS | U-DFT | def2-mSVP | -5360.401087183; Eh | |||
 | 5-Mar-2026 | TSIIIai_opt | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point TS | U-DFT | def2-mSVP | -5360.395881670; Eh | |||
 | 5-Mar-2026 | R_product_opt | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point Minimum | U-DFT | def2-mSVP | -742.6237346535; Eh | |||
 | 5-Mar-2026 | S_product_opt | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point Minimum | U-DFT | def2-mSVP | -742.6237336304; Eh | |||
 | 5-Mar-2026 | TSIIi_opt | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point TS | U-DFT | def2-mSVP | -5360.435551385; Eh | |||
 | 5-Mar-2026 | nitromethane_opt | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point Minimum | U-DFT | def2-mSVP | -244.4903318941; Eh |
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Subject
- 12381 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6620 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
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