Browsing by Subject Asymmetric catalysis
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2017 | 6minor_tbu_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | lanl2dz; 6-31+g(d) | -4183.37587338; Eh | |||
 | 29-Sep-2017 | 7major_Me | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | lanl2dz; 6-31+g(d) | -3947.42424765; Eh | |||
 | 29-Sep-2017 | 7major_tbu_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | lanl2dz; 6-31+g(d) | -3868.70255562; Eh | |||
 | 29-Sep-2017 | 7major_tbu_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | lanl2dz; 6-31+g(d) | -4183.24726772; Eh | |||
 | 29-Sep-2017 | 7minor_Me | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | lanl2dz; 6-31+g(d) | -3947.42294477; Eh | |||
 | 29-Sep-2017 | 7minor_tbu_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | ONIOM; wB97XD; UFF | lanl2dz; 6-31+g(d) | -3868.70246860; Eh | |||
 | 29-Sep-2017 | 7minor_tbu_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | lanl2dz; 6-31+g(d) | -4183.24481518; Eh | |||
 | 29-Sep-2017 | 8_Me | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UwB97XD | lanl2dz; 6-31+g(d) | -2528.82745763; Eh | |||
 | 29-Sep-2017 | 8_tbu_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | ONIOM; wB97XD; UFF | lanl2dz; 6-31+g(d) | -2450.15621155; Eh | |||
 | 29-Sep-2017 | 8_tbu_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | lanl2dz; 6-31+g(d) | -2764.64878255; Eh | |||
 | 29-Sep-2017 | 9_Me | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | lanl2dz; 6-31+g(d) | -2528.74630347; Eh | |||
 | 29-Sep-2017 | 9_tbu_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | ONIOM; wB97XD; UFF | lanl2dz; 6-31+g(d) | -2450.03583151; Eh | |||
 | 29-Sep-2017 | 9_tbu_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | lanl2dz; 6-31+g(d) | -2764.57369999; Eh | |||
 | 9-Feb-2018 | A | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1126.70258992; Eh | |||
 | 9-Feb-2018 | B | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -897.593624927; Eh | |||
 | 9-Feb-2018 | BTM-Ac | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1318.11952520; Eh | |||
 | 9-Feb-2018 | BTM-Ac-OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1546.74561623; Eh | |||
 | 9-Feb-2018 | C | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1126.68760449; Eh | |||
 | 7-Apr-2019 | /Catalytic_cycle_1 (3R,3aR)-Furanone | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1227.13080652; Eh | |||
 | 7-Apr-2019 | /Catalytic_cycle_1 (3R,3aS)-Furanone | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1227.12691191; Eh |