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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 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-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 TS4_Ph-trans-boat-in | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1942.20613666; 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_Rhcarbene_aabb_trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -5515.68755530; Eh | ||||
9-Jan-2024 | /Rh2(s-dosp)4_system dosp_Rhcarbene_aabb_cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -5515.69702283; Eh | ||||
9-Jan-2024 | /Rh2(OAc)4_system 13_cyclodiene_sol | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -233.427853728; 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 |
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Subject
- 92 C-C activation
- 83 Carbenes
- 79 Lactones
Calculation type