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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 TS5_H-trans-boat-out | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.80665309; Eh | ||||
9-Jan-2024 | /model_system TS5_H-trans-boat-in | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.80658558; Eh | ||||
9-Jan-2024 | /model_system TS5_H-cis-boat-out | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.81240546; Eh | ||||
9-Jan-2024 | /model_system TS5_H-trans-chair-in | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.81328645; Eh | ||||
9-Jan-2024 | /model_system TS5_H-cis-boat-in | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.80991000; Eh | ||||
9-Jan-2024 | /Rh2(OAc)4_system TS5_Ph-trans-chair-out | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1942.21898435; Eh | ||||
9-Jan-2024 | /Rh2(OAc)4_system TS4_Ph-trans-chair-out | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1942.21246838; Eh | ||||
9-Jan-2024 | /Rh2(OAc)4_system TS5_Ph-trans-chair-in | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1942.21839943; Eh | ||||
9-Jan-2024 | /Rh2(OAc)4_system TS4_Ph-trans-chair-in | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1942.21260311; Eh | ||||
9-Jan-2024 | /Rh2(s-dosp)4_system dosp_TS0_abbb_trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -5625.16797090; Eh |
Results 141-150 of 185 (Search time: 0.001 seconds).
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Subject
- 149 C-H activation
- 92 C-C activation
- 57 Carbenes
- 57 Lactones
- 36 Copper
Calculation type