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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 | 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 | 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 | 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 | ||||
9-May-2016 | Pd3OAc6 | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | 6-31+G*; SDD | -1753.39112709; Eh | ||||
9-May-2016 | Pd2OAc4 | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | 6-31+G*; SDD | -1168.90110807; Eh | ||||
9-May-2016 | PdOAc2 | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | 6-31+G*; SDD | -584.434763784; Eh | ||||
9-May-2016 | PdII_Cl_2OH_ROH | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RPBEPBE | 6-31+G*; SDD | -971.784100730; Eh |
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- 12 Alkali metals
- 12 Encapsulation
- 12 Lithium
- 12 Potassium
- 12 Prussian Blue Analog
- 12 Sodium