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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Jan-2024 | /model_system TS4_H-trans-chair-in | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.80664483; Eh | ||||
9-Jan-2024 | /model_system TS4_H-trans-boat-in | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | -1553.80212171; 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 TS5_H-cis-chair-in | Guo, Wentao | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RB3LYP | GENECP | -1553.81016789; Eh | ||||
9-Jan-2024 | /model_system IM_H-trans-chair-in-2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1553.82026895; Eh | ||||
9-Jan-2024 | /model_system IM_H-cis-chair-in | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1553.82375674; Eh | ||||
9-Jan-2024 | /model_system IM_H-trans-chair-in-1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GENECP | -1553.81377778; Eh | ||||
9-Jan-2024 | /model_system 3_H-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1553.81237281; Eh | ||||
9-Jan-2024 | /model_system TS12_H-trans_ | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.82740607; Eh | ||||
9-Jan-2024 | /model_system TS11_H-trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1553.84207375; Eh |
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- 175 C-H activation
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- 83 Carbenes
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