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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Jan-2026 | 2-TpxIr | Schmidtke, Inga Lena | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -1505.482761; Eh | |||
 | 7-Jan-2026 | 21 | Schmidtke, Inga Lena | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -24240.4000298; Eh | |||
 | 7-Jan-2026 | 38 | Schmidtke, Inga Lena | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -24201.1082312; Eh | |||
 | 30-Mar-2026 | TS34-35 | Schmidtke, Inga Lena; Nova, Ainara | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2SVP DEF2TZVP | -3242.30577198; Eh | |||
| 30-Mar-2026 | TS9-28 | Schmidtke, Inga Lena; Nova, Ainara | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -2722.6664888; Eh | |||
| 30-Mar-2026 | TS12-13 | Schmidtke, Inga Lena; Nova, Ainara | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -2642.8719748; Eh | |||
| 30-Mar-2026 | TS20-21 | Schmidtke, Inga Lena; Nova, Ainara | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2SVP DEF2TZVP | -3163.74095005; Eh | |||
| 30-Mar-2026 | TS26-9 | Schmidtke, Inga Lena; Nova, Ainara | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -2722.6371645; Eh | |||
| 30-Mar-2026 | TS36-37 | Schmidtke, Inga Lena; Nova, Ainara | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2SVP | -3239.72796235; Eh | |||
| 30-Mar-2026 | TS7-8 | Schmidtke, Inga Lena; Nova, Ainara | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2SVP | -3239.74982825; 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
- 3145 Homogeneous catalysis
- 3047 boron
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