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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Jul-2026 | /Structure for truncated Ir-catalyzed entry 1 to entry 4 Ir-catalyzed entry3 reactant | Cao, Yumeng | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | b3lyp | DEF2SVP | -1861.14242069; Eh | |||
 | 1-Jul-2026 | /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry1 beta-lactone | Cao, Yumeng | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | b3lyp | DEF2SVP | -2685.08412916; Eh | |||
 | 1-Jul-2026 | /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry1 TS2 | Cao, Yumeng | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | b3lyp | DEF2SVP | -2685.02058784; Eh | |||
 | 1-Jul-2026 | /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry1 fragmentation | Cao, Yumeng | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | b3lyp | DEF2SVP | -2685.06110042; Eh | |||
 | 1-Jul-2026 | /Structure for truncated Ir-catalyzed entry 1 to entry 4 Ir-catalyzed entry3 fragmentation | Cao, Yumeng | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | b3lyp | DEF2SVP | -1861.17232779; Eh | |||
 | 1-Jul-2026 | /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry1 TS1 | Cao, Yumeng | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | b3lyp | DEF2SVP | -2685.00468574; Eh | |||
 | 1-Jul-2026 | /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry2 reactant | Cao, Yumeng | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | b3lyp | DEF2SVP | -2724.33194339; Eh | |||
 | 1-Jul-2026 | /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry1 reactant | Cao, Yumeng | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | b3lyp | DEF2SVP | -2685.03465184; Eh | |||
 | 1-Jul-2026 | /Structure for truncated Ir-catalyzed entry 1 to entry 4 Ir-catalyzed entry4 reactant | Cao, Yumeng | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | b3lyp | DEF2SVP | -1399.07839836; Eh | |||
 | 1-Jul-2026 | /Structure for truncated Ru-catalyzed entry 1 to entry 4 Ru-catalyzed entry2 TS1 | Cao, Yumeng | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | b3lyp | DEF2SVP | -2724.30059714; 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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