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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Feb-2022 | /Pathway_c5c4_no_cat Int1A | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -3226.23156897; Eh | ||||
11-Feb-2022 | /Pathway_c5c4_no_cat Int2B | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -3226.20773723; Eh | ||||
11-Feb-2022 | /Pathway_c5c4_no_cat B1 | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -651.943278985; Eh | ||||
11-Feb-2022 | /Pathway_c4c5_cat Al | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1569.96508434; Eh | ||||
11-Feb-2022 | /Pathway_c4c5_cat Br | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2574.30674557; Eh | ||||
22-Sep-2023 | Limonene_glycol | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -542.331309082; Eh | ||||
22-Sep-2023 | TBD | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -438.822315124; Eh | ||||
22-Sep-2023 | Polymer | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1851.30122802; Eh | ||||
22-Sep-2023 | CO2 | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -188.577036740; Eh | ||||
22-Sep-2023 | H2O | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -76.4313084929; Eh |
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- 569 Carbon dioxide fixation
- 424 Alcohols
- 424 Aluminum
- 424 Cyclic carbonates
- 424 Epoxy-alcohols
- 424 Glycidol
- 424 IR spectroscopy
- 424 NMR spectroscopy
- 424 Reaction mechanisms
- 165 Nickel
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