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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Sep-2017 | 3 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+g(d) | -1858.15055969; 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 | 6major_Me | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UwB97XD | lanl2dz; 6-31+g(d) | -3947.55722534; Eh | ||||
29-Sep-2017 | 6minor_Me | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UwB97XD | lanl2dz; 6-31+g(d) | -3947.55526035; 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 | 5_Me | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | lanl2dz; 6-31+g(d) | -2528.91819204; 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 | 7minor_Me | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | lanl2dz; 6-31+g(d) | -3947.42294477; Eh | ||||
7-Apr-2019 | /Epimerization_of_the_3R_S_center EpiI2_CisDD_to_TransDU_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1098.99226409; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_4 I3_Re_Down_Cis_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1282.12981795; Eh |
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