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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 30-Mar-2026 | Rh37 | Schmidtke, Inga Lena; Nova, Ainara | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -3242.334233; Eh | |||
![]() | 30-Mar-2026 | Rh34 | Schmidtke, Inga Lena; Nova, Ainara | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -3242.3403713; Eh | |||
![]() | 30-Mar-2026 | Rh32 | Schmidtke, Inga Lena; Nova, Ainara | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -2340.4001529; Eh | |||
![]() | 30-Mar-2026 | Rh33 | Schmidtke, Inga Lena; Nova, Ainara | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -2340.3972809; Eh | |||
![]() | 30-Mar-2026 | Rh28 | Schmidtke, Inga Lena; Nova, Ainara | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -2722.6796188; Eh | |||
![]() | 30-Mar-2026 | Rh31 | Schmidtke, Inga Lena; Nova, Ainara | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -2261.8187823; Eh | |||
![]() | 30-Mar-2026 | Rh30 | Schmidtke, Inga Lena; Nova, Ainara | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -2261.8214563; Eh | |||
| 1-Apr-2026 | /EEE-GGPP isomer calculations Monocycle-Bicycle TS IRCf product: bicycle intermediate | Torrence, Ian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -1298.98643800; Eh | ||||
| 1-Apr-2026 | /EEE-GGPP isomer calculations GGPP-Bicycle TS IRCf product: bicycle intermediate | Torrence, Ian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -1298.98436811; Eh | ||||
| 1-Apr-2026 | /EZE-GGPP isomer calculations GGPP-Monocycle TS1 IRCr product: GGPP | Torrence, Ian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -1298.96019357; 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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