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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-Mar-2018 | TS-c3-c4 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; wB97XD; UFF | 6-311+G** | -1875.06755227; Eh | ||||
8-Mar-2018 | c6_T | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; wB97XD; UFF | 6-311+G** | -1468.40409295; Eh | ||||
6-Sep-2018 | 2_ONIOM_UFF | Funes-Ardoiz, Ignacio | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | ONIOM; wB97XD; UFF | LANL2DZ; 6-31G* | -1350.86233600; Eh | ||||
6-Sep-2018 | 1_ONIOM_UFF | Funes-Ardoiz, Ignacio | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | ONIOM; wB97XD; UFF | LANL2DZ; 6-31G* | -1350.86512279; Eh | ||||
9-Aug-2020 | DFT-UFF-surface | Fondevila, Adiran J. De Aguirre | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | ONIOM; B97D; UFF | 6-31+G* DUMMY MIXED | -1608.68970079; Eh | ||||
9-Aug-2020 | DFT-UFF-polymer+surface | Fondevila, Adiran J. De Aguirre | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | ONIOM; B97D; UFF | 6-31+G* DUMMY MIXED | -3316.32683022; Eh | ||||
9-Aug-2020 | double-s2-opt-freq | Fondevila, Adiran J. De Aguirre | Gaussian; 16; AM64L-G16RevA.03 | Single point Minimum | ONIOM; gaussian--mm; UFF | DUMMY MIXED | - | ||||
9-Aug-2020 | Surface | Fondevila, Adiran J. De Aguirre | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | ONIOM; gaussian--mm; UFF | DUMMY MIXED | - | ||||
9-Aug-2020 | DFT-UFF-polymer | Fondevila, Adiran J. De Aguirre | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | ONIOM; B97D; UFF | 6-31+G* DUMMY MIXED | -1707.71306802; Eh |
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- 59 ONIOM
- 45 wB97XD
- 9 M062X
- 3 B97D
- 2 gaussian--mm