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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 15 anti conformation PBE pcJ2 | Chavez, Daniel; Cooksy, Andrew; Aguirre, Gerardo; Pearce, Harrison; Navarrette, Angelica; Ariaza, Fernanda | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | GEN | -420.5000559; Eh | |||
 | 5-Mar-2026 | TSIVs_S_isomer_opt | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point TS | U-DFT | def2-mSVP | -5360.399190888; 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 | TSIVs_opt | Schmoltzi, Lisa; Kästner, Johannes | TURBOMOLE; 7.7.1 | Single point TS | U-DFT | def2-mSVP | -5360.425394839; 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 | TSIs_opt | Schmoltzi, Lisa; Kästner, Johannes | - | Single point TS | U-DFT | def2-mSVP | -4862.255865021; Eh |
Results 392091-392100 of 402241 (Search time: 0.204 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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