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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/ts1/c4 38_FFONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3058.01534502; Eh | ||||
5-Oct-2022 | /template-3/ts1/c2 ts1c2_FFONIN | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RMN15 | 3-21G GEN | -3058.01517688; Eh | ||||
5-Oct-2022 | /template-3/ts1/c2 ts1c2_FBONIN | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RMN15 | 3-21G GEN | -3058.01943196; Eh | ||||
5-Oct-2022 | /template-3/ts2/amide-dd ts2_FFONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3403.17169416; Eh | ||||
5-Oct-2022 | /template-3/ts3 ts3_FBONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP GEN | -3403.15823263; Eh | ||||
5-Oct-2022 | /template-3/int1 1_BFONON | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.25667514; 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 | ||||
5-Oct-2022 | /template-3/int1 10_BBINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.27008179; Eh | ||||
5-Oct-2022 | /template-3/int1 5_BBONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2495.26019356; Eh |
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- 213 Palladium
- 188 Olefination
- 69 C-C activation
- 56 Arynes
- 56 DFT
- 56 Homogeneous catalysis
- 52 Rhodium
- 37 alkylation
- 37 Copper
- 37 isoquinolone
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