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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_iPr_system Bach_iPr_TA_VTS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GENECP | -4320.06430740; Eh | ||||
20-Jul-2022 | /Bach_eth_system Bach_eth_cis_TS2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -4280.76862866; Eh | ||||
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_CA_VTS1 | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | -4280.74246068; Eh | ||||
20-Jul-2022 | /Bach_eth_system Bach_eth_CT_TS1 | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Single point Minimum | RB3LYP | GENECP | -4280.75404494; 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_TT_VTS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) LANL2DZ GENECP | -4280.75803645; 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_trans_TS2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -4280.77041309; Eh | ||||
20-Jul-2022 | /Bach_eth_system Bach_eth_TA_VTS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GENECP | -4280.74577441; Eh |
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- 57 C-H activation
- 57 Carbenes
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