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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/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 | ||||
5-Oct-2022 | /template-3/int1 6_FFONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.26186157; Eh | ||||
5-Oct-2022 | /template-3/int1 2_FFONON | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.25737881; Eh | ||||
5-Oct-2022 | /template-3/int1 3_FFONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.26321242; Eh |
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- 470 C-H activation
- 285 Olefination
- 185 Arynes
- 185 DFT
- 185 Homogeneous catalysis