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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-May-2016 | H2O | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RPBEPBE | - | -76.3517018433; Eh | ||||
9-May-2016 | O2 | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UPBEPBE | - | -150.189324272; Eh | ||||
9-May-2016 | PdII_Cl2_O2 | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RPBEPBE | 6-31+G*; SDD | -1198.50814293; Eh | ||||
9-May-2016 | TS_I | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RPBEPBE | 6-31+G*; SDD | -1430.64820361; Eh | ||||
9-May-2016 | MECP | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | UPBEPBE | 6-31+G*; SDD | -1198.48177757; Eh | ||||
9-May-2016 | ROH | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RPBEPBE | - | -232.146975576; Eh | ||||
9-May-2016 | RO | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RPBEPBE | - | -230.961473784; Eh | ||||
9-May-2016 | Cl- | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Structure | RPBEPBE | - | -460.167517893; Eh | ||||
9-May-2016 | PdCl2 | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RPBEPBE | 6-31+G*; SDD | -1048.26575163; Eh | ||||
9-May-2016 | H2O2 | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RPBEPBE | - | -151.411054333; Eh |
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