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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Jul-2022 | /Bach_eth_system Bach_eth_trans_TS2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -4280.77041309; Eh | ||||
20-Jul-2022 | /fDavies_Ph fDavies_Ph_CT_TS2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -14577.8788407; 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_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 | /Rh2(s-dosp)4_system dosp_TS0_aabb2_cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -5625.18364187; Eh | ||||
9-Jan-2024 | /Rh2(s-dosp)4_system dosp_TS0_abbb_trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -5625.16797090; Eh | ||||
9-Jan-2024 | /model_system TS4_H-cis-chair-in-high | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.80239977; Eh | ||||
9-Jan-2024 | /model_system TS5_H-trans-chair-out | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.81347208; Eh | ||||
9-Jan-2024 | /model_system TS5_H-trans-boat-out | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.80665309; Eh |
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- 72 C-H activation
- 57 C-C activation
- 15 Carbenes
- 15 Lactones