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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/ts2/amide-du 8 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | GEN | -3403.15434578; Eh | ||||
5-Oct-2022 | /template-3/ts2/amide-du 2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3403.15518209; Eh | ||||
5-Oct-2022 | /template-3/ts2/amide-dd 1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | GEN | -3403.16136129; Eh | ||||
5-Oct-2022 | /template-3/ts4 ts4_FFINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3403.14206287; Eh | ||||
5-Oct-2022 | /template-3/ts4 ts4_BFINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3403.14619510; Eh | ||||
5-Oct-2022 | /template-3/ts4 ts4_FBONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3403.14096255; Eh | ||||
5-Oct-2022 | /template-3/ts3 ts3_FFINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3403.16122621; 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 | ||||
5-Oct-2022 | /template-2/ts1_t2/c5 ts1_FBONIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -2859.85406954; Eh | ||||
5-Oct-2022 | /template-2/ts1_t2/c5 ts1_BBONIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -2859.85090079; Eh |
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Subject
- 115 C-H activation
- 115 Olefination
- 115 Palladium
Method
- 115 RMN15