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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 5-Oct-2022 | /template-3/int1 11_BFOAON | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.25606592; Eh | |||
![]() | 5-Oct-2022 | /template-3/int1 12_BBOAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.25906277; Eh | |||
![]() | 5-Oct-2022 | /template-3/int1 15_BFOAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.26060028; Eh | |||
![]() | 5-Oct-2022 | /template-3/int2 11_FFONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.03281232; Eh | |||
![]() | 5-Oct-2022 | /template-3/int2 13_FFINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.02788000; Eh | |||
![]() | 5-Oct-2022 | /template-3/int2 12_BFINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.03378167; Eh | |||
![]() | 5-Oct-2022 | /template-3/int2 8_BFONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.03113489; Eh | |||
![]() | 5-Oct-2022 | /template-3/int2 10_BFOAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RMN15 | GEN | -3058.03020857; Eh | |||
![]() | 5-Oct-2022 | /template-3/int2 9_FBINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RMN15 | GEN | -3058.03037330; Eh | |||
![]() | 5-Oct-2022 | /template-3/no_MCP_strain ts1_noMCP | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -2498.94336907; Eh |
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- 285 C-H activation
- 285 Olefination