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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 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 | ||||
9-Jan-2024 | /Rh2(s-dosp)4_system dosp_TS0_aabb2_trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -5625.17649103; Eh | ||||
9-Jan-2024 | /Rh2(s-dosp)4_system dosp_Rhcarbene_abbb_trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -5515.66878098; Eh | ||||
9-Jan-2024 | /Rh2(s-dosp)4_system dosp_Rhcarbene_aabb2_trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -5515.68589488; Eh | ||||
9-Jan-2024 | /Rh2(s-dosp)4_system dosp_Rhcarbene_aabb2_cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -5515.68714384; Eh | ||||
9-Jan-2024 | /Rh2(s-dosp)4_system dosp_Rhcarbene_abbb_cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -5515.68209050; 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 |
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Subject
- 92 Rhodium
- 46 alkylation
- 46 Copper
- 46 isoquinolone
- 46 Ru
- 46 transition metal