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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/ts4 IRC_reverse_FFINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | - | -3403.15896107; Eh | ||||
5-Oct-2022 | /template-3/int1 5_BBONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.26019356; Eh | ||||
5-Oct-2022 | /template-3/int1 4_BFONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.26197500; Eh |
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- 470 Palladium
- 334 Olefination
- 185 Arynes
- 185 DFT
- 185 Homogeneous catalysis
- 175 Rhodium
- 138 C-C activation
- 83 Carbenes
- 79 Lactones
- 49 Catellani Reaction
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