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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 TS12_H-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.82776830; Eh | ||||
9-Jan-2024 | /model_system TS11_H-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -1553.84514670; Eh | ||||
9-Jan-2024 | /model_system IM_H-trans-chair-in-1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GENECP | -1553.81377778; Eh | ||||
9-Jan-2024 | /model_system eli_star_H | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1321.65713111; Eh | ||||
9-Jan-2024 | /model_system 3_H-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1553.81237281; Eh | ||||
9-Jan-2024 | /model_system 3_H-trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1553.81223010; Eh | ||||
9-Jan-2024 | /model_system eli_H | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1321.62295014; Eh | ||||
9-Jan-2024 | /Rh2(OAc)4_system TS5_Ph-trans-boat-out | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1942.21052474; Eh | ||||
9-Jan-2024 | /Rh2(OAc)4_system Rh2(OAc)4_sol | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1133.16830579; Eh | ||||
9-Jan-2024 | /Rh2(s-dosp)4_system dosp_cat_abab | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -4940.04758509; Eh |
Results 81-90 of 149 (Search time: 0.001 seconds).
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Subject
- 149 C-H activation
- 92 C-C activation
- 57 Carbenes
- 57 Lactones
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