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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-May-2020 | TS6 | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -1775.99993241; Eh | ||||
14-Nov-2020 | 32-TS1-3a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RBP86 | 6-31G* SDD GENECP | -1560.78135974; Eh | ||||
30-Sep-2021 | /DCM/EG_LG_DCM sh_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -398.945886688; Eh | ||||
18-Feb-2021 | /Isopropylbenzene Py_Add_Prod | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.499220692; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3cl ch3cl-oh_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -576.086475954; Eh | ||||
14-Nov-2020 | 32-TS1-2b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RBP86 | 6-31G* SDD GENECP | -1560.78286990; Eh | ||||
14-Nov-2020 | 32-Int3a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -1560.79641003; Eh | ||||
14-Nov-2020 | 9ba-TS1a-5 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1564.24784951; Eh | ||||
14-Nov-2020 | 9ab-Int1c | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1564.26731024; Eh | ||||
14-Nov-2020 | 9b-TS6-7b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1448.57804943; Eh |
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Subject
- 2039 Homogeneous catalysis
- 1390 Reaction mechanisms
- 1089 Carbon dioxide fixation
- 807 Density functional calculations
- 723 Alcohols
- 701 Aluminum
- 701 Cyclic carbonates
- 701 Epoxy-alcohols
- 701 Glycidol
- 701 IR spectroscopy
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