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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 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 2_Ph-trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1708.77876298; Eh | ||||
9-Jan-2024 | /Rh2(OAc)4_system 2_Ph-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1708.78022182; 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 |
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Subject
- 92 C-C activation
- 83 Carbenes
- 79 Lactones
Calculation type