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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Jul-2022 | /TA_TT_energy_study Bach_iPr_TA_TS1_Me | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1788.58315082; Eh | ||||
20-Jul-2022 | /TA_TT_energy_study Bach_iPr_TA_TS1_I | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -1760.03506717; Eh | ||||
20-Jul-2022 | /fDavies_Ph fDavies_Ph_TT_TS2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GENECP | -14577.8843920; Eh | ||||
5-Oct-2022 | /template-3/Pd_Ag ts1-PdAg-(OAc)2-MPAA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RMN15 | 3-21G GEN DEF2TZVPP | -3665.5248553; Eh | ||||
5-Oct-2022 | /template-1/ts1/c3 ts1c3_FBININ_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RMN15 | 3-21G GEN | -2781.39426403; Eh | ||||
5-Oct-2022 | /template-1/ts1/c2 ts1c2_FBONIN_t1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RMN15 | 3-21G GEN DEF2TZVPP | -2784.4799596; Eh | ||||
5-Oct-2022 | /template-1/int1 6_FFOAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RMN15 | 3-21G GEN DEF2TZVPP | -2221.1774849; Eh | ||||
20-Jul-2022 | /Bach_iPr_system Bach_iPr_TT_VTS1 | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31G(D) LANL2DZ GENECP | -4320.07666870; Eh | ||||
20-Jul-2022 | /Bach_iPr_system Bach_iPr_CT_VTS1 | Guo, Wentao | Gaussian; 16; AS64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) LANL2DZ GENECP | -4320.07227433; Eh | ||||
20-Jul-2022 | /Bach_iPr_system Bach_iPr_trans_TS2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -4320.09035170; Eh |
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Subject
- 149 Rhodium
- 92 C-C activation
- 57 Carbenes
- 57 Lactones
- 12 Olefination
- 12 Palladium
Method
- 12 RMN15