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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/OAc 5_ts2_oac | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3195.54163038; Eh | ||||
5-Oct-2022 | /template-3/ts2/iminol ts2_FBONIA_imidicacid_mpaa | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN DEF2TZVPP | -3407.0012459; Eh | ||||
5-Oct-2022 | /template-3/ts2/amide-du 43_ts2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3403.15036097; Eh | ||||
5-Oct-2022 | /template-3/ts2/iminol 34_ddimidicacid | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3403.14035147; Eh | ||||
5-Oct-2022 | /template-3/ts2/iminol 26_ddimidicacid | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | GEN | -3403.14358704; Eh | ||||
5-Oct-2022 | /template-3/ts2/amide-du 51_ts2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3403.14685564; Eh | ||||
5-Oct-2022 | /template-3/ts2/amide-du 24 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3403.14949621; Eh | ||||
5-Oct-2022 | /template-3/ts2/amide-du 48 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | GEN | -3403.15860091; Eh | ||||
5-Oct-2022 | /template-3/ts2/amide-du 28 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3403.15256126; Eh | ||||
5-Oct-2022 | /template-3/ts2/amide-du 31_du_mpaa | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3403.14947830; Eh |
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- 115 C-H activation
- 115 Olefination
- 115 Palladium
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- 115 Gaussian