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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Oct-2023 | /fDavies_Ph_correct_isomer fDavies_Ph_cis_iso_lac | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -14577.9351246; Eh | ||||
6-Oct-2023 | /fDavies_Ph_correct_isomer fDavies_Ph_iso_frag | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -14577.9195104; Eh | ||||
6-Oct-2023 | /fDavies_Ph_correct_isomer fDavies_Ph_iso_SM | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -14577.8885269; Eh | ||||
9-Jan-2024 | /Rh2(OAc)4_system 2_Ph-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1708.78022182; Eh | ||||
9-Jan-2024 | /Rh2(OAc)4_system 1_Ph-trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -685.110821505; Eh | ||||
9-Jan-2024 | /Rh2(OAc)4_system 1_Ph-cis | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -685.112669755; 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 CH_star_H | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1553.87929269; 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 3_H-trans | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1553.81223010; Eh |
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Subject
- 42 C-H activation
- 42 Rhodium
- 32 C-C activation
- 10 Carbenes
- 10 Lactones