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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_SiH3 | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | GENECP | -2039.96069488; Eh | ||||
20-Jul-2022 | /TA_TT_energy_study Bach_iPr_TT_TS1_SiH3 | Guo, Wentao | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -2039.96302181; Eh | ||||
20-Jul-2022 | /TA_TT_energy_study Bach_iPr_TT_TS1_Cl | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -2208.86302262; Eh | ||||
20-Jul-2022 | /TA_TT_energy_study Bach_iPr_TT_TS1_Me | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1788.59038386; Eh | ||||
20-Jul-2022 | /TA_TT_energy_study Bach_iPr_TT_TS1_I | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -1760.04747621; Eh | ||||
9-Jan-2024 | /model_system TS4_H-cis-chair-out | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.80811628; Eh | ||||
9-Jan-2024 | /model_system TS4_H-cis-boat-out | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.80517408; Eh | ||||
9-Jan-2024 | /model_system TS4_H-cis-chair-in | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.80849710; Eh | ||||
9-Jan-2024 | /model_system TS4_H-cis-boat-in | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | GENECP | -1553.80492250; Eh | ||||
9-Jan-2024 | /model_system TS2_H-trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -1429.87239645; Eh |
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- 57 C-C activation
- 15 Carbenes
- 15 Lactones
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- 72 Gaussian