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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/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 | ||||
5-Oct-2022 | /template-2/ts1_t2/c6 ts1c6_FBONIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN DEF2TZVPP | -2863.0363154; Eh | ||||
5-Oct-2022 | /template-2/ts1_t2/c7 ts1c7_BFONIN_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN DEF2TZVPP | -2863.0224868; Eh | ||||
5-Oct-2022 | /template-2/ts1_t2/c5 ts1_FBIAIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN DEF2TZVPP | -2863.0376342; Eh | ||||
5-Oct-2022 | /template-2/ts1_t2/c5 ts1_FFOAIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -2859.85906410; Eh | ||||
5-Oct-2022 | /template-2/ts1_t2/c5 ts1_FFINIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -2859.85741646; Eh | ||||
5-Oct-2022 | /template-2/ts1_t2/c2 ts1c2_FBONIN_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -2859.85154772; Eh | ||||
5-Oct-2022 | /template-2/ts2_t2 ts2_c3_BFINIA_t2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3204.98954571; Eh |
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- 153 Palladium
- 133 Olefination
- 83 Rhodium
- 65 C-C activation
- 38 Arynes
- 38 DFT
- 38 Homogeneous catalysis
- 26 Carbenes
- 26 Lactones
- 18 Catellani Reaction
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