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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 CHCR_H-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1553.88315521; Eh | ||||
9-Jan-2024 | /Rh2(OAc)4_system 2_Ph-trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1708.77876298; 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 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 2_H-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -1320.36906575; 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 3_H-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1553.81237281; Eh | ||||
9-Jan-2024 | /Rh2(s-dosp)4_system dosp_Rhcarbene_abbb_trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -5515.66878098; Eh | ||||
9-Jan-2024 | /Rh2(s-dosp)4_system dosp_Rhcarbene_aabb2_trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -5515.68589488; Eh |
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