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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 7-Jan-2026 | methane | Schmidtke, Inga Lena | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -40.4922799; Eh | ||||
| 7-Jan-2026 | H2 | Schmidtke, Inga Lena | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -1.1701808; Eh | ||||
![]() | 30-Mar-2026 | TS38-39 | Schmidtke, Inga Lena; Nova, Ainara | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -3242.3041257; Eh | |||
![]() | 30-Mar-2026 | TS46-47 | Schmidtke, Inga Lena; Nova, Ainara | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -2642.8674821; Eh | |||
![]() | 30-Mar-2026 | Rh11-iPr | Schmidtke, Inga Lena; Nova, Ainara | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -2043.102517; Eh | |||
![]() | 30-Mar-2026 | Rh8 | Schmidtke, Inga Lena; Nova, Ainara | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -3242.323335; Eh | |||
![]() | 30-Mar-2026 | TS44-45 | Schmidtke, Inga Lena; Nova, Ainara | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -2261.7871105; Eh | |||
![]() | 30-Mar-2026 | TS40-42 | Schmidtke, Inga Lena; Nova, Ainara | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -3297.8245394; Eh | |||
![]() | 30-Mar-2026 | Rh7 | Schmidtke, Inga Lena; Nova, Ainara | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2SVP DEF2TZVP | -3242.33888683; Eh | |||
![]() | 30-Mar-2026 | Rh9 | Schmidtke, Inga Lena; Nova, Ainara | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -2722.6723087; Eh |
Results 392401-392410 of 397899 (Search time: 0.243 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
- 3145 Homogeneous catalysis
- 3047 boron
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