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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 11-Apr-2021 | /N_sulfonylguanidine n4-ts2-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -2573.36326995; Eh | ||||
| 11-Apr-2021 | /N_sulfonylguanidine n2-ts2-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -2135.30191979; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts I_N_W_W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -849.588773852; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Profiles/M062X/TS TS1N_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | CC-PVTZ | -773.111183423; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Profiles/M062X/TS TS1W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | CC-PVTZ | -635.778030436; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Profiles/M062X/TS TS2W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | CC-PVTZ | -635.744335518; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Profiles/M062X/TS TS1_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | CC-PVTZ | -559.303735448; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Profiles/M062X/TS TS2_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | CC-PVTZ | -559.275113896; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Profiles/M062X/TS TS1WW_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | CC-PVTZ | -712.231357681; Eh | ||||
| 24-Feb-2020 | /SupportingStructures/Profiles/M062X/TS TS2N_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | CC-PVTZ | -773.087580468; Eh |
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- 748 Reaction mechanisms
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- 529 Copper
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- 322 Halides
- 322 Nickel
- 310 C-H activation
- 294 Imine Condensation
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