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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Sep-2022 | /R_PhBpin/large_basis_sets mmNMe2-PhBpin | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G** GEN | -753.8574448; Eh | ||||
23-Sep-2022 | /R_PhBpin/large_basis_sets mmNO2-PhBpin | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G** GEN | -894.9649598; Eh | ||||
23-Sep-2022 | /R_PhBpin/large_basis_sets mNH2-PhBpin | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G** GEN | -541.2123264; Eh | ||||
23-Sep-2022 | /R_PhBpin/large_basis_sets mmOMe-PhBpin | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G** GEN | -714.9536662; Eh | ||||
23-Sep-2022 | /R_PhI/large_basis_sets mmF-PhI | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G** GEN | -726.0594993; Eh | ||||
23-Sep-2022 | /R_PhI/large_basis_sets mmMe-PhI | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G** GEN | -606.1862996; Eh | ||||
23-Sep-2022 | /R_PhI/large_basis_sets mMe-PhI | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G** GEN | -566.8553657; Eh | ||||
23-Sep-2022 | /R_PhBpin/large_basis_sets mNMe2-PhBpin | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G** GEN | -619.8432722; Eh | ||||
23-Sep-2022 | /R_PhBpin/large_basis_sets mNO2-PhBpin | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G** GEN | -690.3999844; Eh | ||||
23-Sep-2022 | /R_PhBpin/large_basis_sets mOMe-PhBpin | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G** GEN | -600.3910542; Eh |
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Subject
- 379 Homogeneous catalysis
- 340 Copper
- 292 Nickel
- 259 Reaction mechanisms
- 236 Organometallic catalysis
- 236 Propargylic Substitution
- 210 Gold
- 206 SN2
- 206 Transition states
- 198 Alkyne trimerisation
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Method
- 3 TD-FC