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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Jan-2021 | syn-4a-b_ | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - | ||||
9-Jan-2021 | 3a_ | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | - | ||||
9-Jan-2021 | 7_ | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - | ||||
9-Jan-2021 | A | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | - | ||||
9-Jan-2021 | Syn-4a_ | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | - | ||||
9-Jan-2021 | 1a-b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - | ||||
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_iPr_system Bach_iPr_SM | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | GENECP | -1760.04747621; 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_cis_lactone | Guo, Wentao | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | GENECP | -4280.84064246; Eh |
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- 149 C-H activation
- 92 C-C activation
- 57 Carbenes
- 57 Lactones
- 36 Copper
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- 185 Gaussian
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