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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 | ||||
20-Jul-2022 | /Bach_iPr_system Bach_iPr_trans_lactone | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -4320.15938303; Eh | ||||
20-Jul-2022 | /Bach_eth_system Bach_eth_cis_lactone | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | GENECP | -4280.84064246; Eh | ||||
20-Jul-2022 | /Bach_eth_system Bach_eth_fragmentation | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -4280.81033971; Eh | ||||
20-Jul-2022 | /Bach_eth_system Bach_eth_trans_lactone | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | GENECP | -4280.84268342; Eh | ||||
20-Jul-2022 | /Bach_eth_system Bach_eth_SM | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -4280.77919553; Eh | ||||
20-Jul-2022 | /fDavies_Ph fDavies_Ph_fragmentation | Guo, Wentao | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | GENECP | -14577.9156360; Eh | ||||
20-Jul-2022 | /fDavies_Ph fDavies_Ph_cis_lactone | Guo, Wentao | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | GENECP | -14577.9435546; Eh |
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- 10 C-H activation
- 10 Carbenes
- 10 Lactones
- 10 Rhodium