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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 TS1_Ph | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-31G(D) | -685.102639042; Eh | ||||
9-Jan-2024 | /model_system TS4_H-trans-boat-out | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.80137882; Eh | ||||
9-Jan-2024 | /model_system TS5_H-cis-chair-out | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.81021148; Eh | ||||
9-Jan-2024 | /model_system TS5_H-cis-chair-in | Guo, Wentao | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RB3LYP | GENECP | -1553.81016789; Eh | ||||
9-Jan-2024 | /Rh2(OAc)4_system TS2_Ph-trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1818.27250062; Eh | ||||
9-Jan-2024 | /Rh2(OAc)4_system TS2_Ph-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1818.27407956; Eh | ||||
9-Jan-2024 | /Rh2(OAc)4_system TS3_Ph | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1708.74985766; Eh | ||||
9-Jan-2024 | /Rh2(s-dosp)4_system dosp_TS0_abbb_cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -5625.17377061; Eh |
Results 101-109 of 109 (Search time: 0.002 seconds).
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- 83 Rhodium
- 65 C-C activation
- 26 Carbenes
- 26 Lactones
- 18 Catellani Reaction
- 18 Cobalt
- 18 Olefination
- 8 alkylation
- 8 Copper
- 8 isoquinolone
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