Browsing by Subject C-C activation
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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 13_cyclodiene | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -233.426395738; Eh | |||
 | 9-Jan-2024 | /model_system 1_H-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -454.035756109; Eh | |||
 | 9-Jan-2024 | /model_system 1_H_trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -454.033685087; Eh | |||
 | 9-Jan-2024 | /model_system 2_H-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -1320.36906575; Eh | |||
 | 9-Jan-2024 | /model_system 2_H-trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -1320.36857311; 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 3_H-trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1553.81223010; Eh | |||
 | 9-Jan-2024 | /model_system CH_star_H | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1553.87929269; Eh | |||
 | 9-Jan-2024 | /model_system CHCR_H-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1553.88315521; Eh | |||
 | 9-Jan-2024 | /model_system eli_H | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1321.62295014; Eh | |||
 | 9-Jan-2024 | /model_system eli_star_H | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1321.65713111; 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 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 ketene_acetal_H-trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1553.83693742; Eh | |||
 | 9-Jan-2024 | /model_system ketone_acetal_H-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1553.84221883; Eh | |||
 | 9-Jan-2024 | /model_system N2_gas | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -109.524129065; Eh | |||
 | 9-Jan-2024 | /model_system rh2hco4_gas | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -975.834325994; Eh | |||
 | 9-Jan-2024 | /model_system TS10_H-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -1553.84055894; Eh | |||
 | 9-Jan-2024 | /model_system TS10_H-trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -1553.83786435; Eh |