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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Dec-2023 | 27-TS12_4Ph_proSulf-TS-F-clean-F | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2271.85306390; Eh | |||
 | 25-Dec-2023 | 24-MECP_Az_4Ph_triplet-freq | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2271.90634811; Eh | |||
 | 8-Jan-2024 | TS4-5-para | Díaz Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GEN | -2922.2098489; Eh | |||
| 8-Jan-2024 | int5-para | Díaz Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GEN | -2922.2745167; Eh | |||
| 8-Jan-2024 | Br-radical | Díaz Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GEN | -2574.1912985; Eh | |||
| 8-Jan-2024 | TS3-4-t | Díaz Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GEN | -3269.4293568; Eh | |||
 | 26-Feb-2024 | ch3ph2-h2o-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | 6-311+G(D) | -458.672926902; Eh |
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- 168 Homogeneous catalysis
- 106 Copper
- 104 Reaction mechanisms
- 90 DFT
- 74 Hydrogen transfer
- 74 Nitrene
- 74 Silicon
- 63 Halides
- 63 Nickel
- 63 Structure-activity relationships
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- 1287 Gaussian
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