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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Jul-2022 | /Bach_eth_system Bach_eth_CA_TS1_ | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | -4280.74246068; Eh | ||||
20-Jul-2022 | /Bach_eth_system Bach_eth_CT_VTS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GENECP | -4280.75412256; Eh | ||||
20-Jul-2022 | /Bach_eth_system Bach_eth_CA_VTS1 | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | -4280.74246068; Eh | ||||
20-Jul-2022 | /Davies_Me Davies_Me_CT_TS1 | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | -4355.96350868; Eh | ||||
20-Jul-2022 | /Davies_Me Davies_Me_CT_VTS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GENECP | -4355.96355296; Eh | ||||
20-Jul-2022 | /Davies_Ph Davies_Ph_CA_VTS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GENECP | -4547.70312870; Eh | ||||
20-Jul-2022 | /Davies_Ph Davies_Ph_CT_VTS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GENECP | -4547.71118061; Eh | ||||
20-Jul-2022 | /fDavies_Ph fDavies_Ph_TT_TS2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GENECP | -14577.8843920; Eh | ||||
20-Jul-2022 | /Bach_iPr_system Bach_iPr_TT_VTS1 | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31G(D) LANL2DZ GENECP | -4320.07666870; Eh | ||||
20-Jul-2022 | /Bach_iPr_system Bach_iPr_CT_VTS1 | Guo, Wentao | Gaussian; 16; AS64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) LANL2DZ GENECP | -4320.07227433; Eh |
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- 23 C-H activation
- 23 Carbenes
- 23 Rhodium