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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-OH | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3081.83242876; Eh | ||||
26-Dec-2022 | /Redox LCu2AHFIP_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2708.9265064; Eh | ||||
26-Dec-2022 | /Redox LCu2HFIP2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2849.2147619; Eh | ||||
26-Dec-2022 | /Redox A_s2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -649.1415457; Eh | ||||
13-Sep-2023 | fecl2-H2eta1_vacuum | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | UB3LYP | 6-31+G* SDD GENECP | -1045.23427025; Eh | ||||
13-Sep-2023 | cunh33-H2eta1_vacuum | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | UB3LYP | 6-31+G* SDD GENECP | -367.653479072; Eh | ||||
13-Sep-2023 | cunh33-H2eta1_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+G* SDD GENECP | -367.972159627; Eh | ||||
13-Sep-2023 | fecl2-H2eta1_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+G* SDD GENECP | -1045.39428888; Eh | ||||
25-Dec-2023 | 38-TS12_1Ph_proAz-C2-ROT-TS-fw | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2271.88504941; Eh | ||||
25-Dec-2023 | 11-TS12_1Ph_proSulf-Int-1_Frozen-FreeC-clean_ScanNC-TS2e3-Free_S | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2271.93237020; Eh |
Results 1351-1360 of 1468 (Search time: 0.003 seconds).
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- 176 Homogeneous catalysis
- 113 Copper
- 104 Reaction mechanisms
- 90 DFT
- 78 allylation
- 78 cobalt catalysis
- 78 Diastereoselectivity
- 74 Hydrogen transfer
- 74 Nitrene
- 74 Silicon
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