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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Jan-2024 | /model_system TS13_H | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1321.58891254; Eh | ||||
9-Jan-2024 | /Rh2(OAc)4_system TS5_Ph-trans-boat-in | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1942.21072054; Eh | ||||
9-Jan-2024 | /Rh2(OAc)4_system TS5_Ph-cis-boat-out | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1942.21759633; Eh | ||||
9-Jan-2024 | /Rh2(OAc)4_system TS5_Ph-cis-chair-out | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1942.21667401; Eh | ||||
9-Jan-2024 | /Rh2(OAc)4_system TS5_Ph-cis-chair-in | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1942.21664554; Eh | ||||
9-Jan-2024 | /Rh2(OAc)4_system TS4_Ph-cis-chair-out | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1942.21451173; Eh | ||||
9-Jan-2024 | /Rh2(OAc)4_system TS5_Ph-cis-boat-in | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1942.21774128; Eh | ||||
9-Jan-2024 | /Rh2(OAc)4_system TS4_Ph-cis-chair-in | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1942.21426233; Eh | ||||
9-Jan-2024 | /Rh2(OAc)4_system TS4_Ph-cis-boat-out | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1942.21191530; Eh | ||||
9-Jan-2024 | /Rh2(OAc)4_system TS4_Ph-cis-boat-in | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1942.21119941; Eh |
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- 72 C-H activation
- 57 C-C activation
- 15 Carbenes
- 15 Lactones