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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-May-2016 | PdII_Cl_H_OOH_RO | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RPBEPBE | 6-31+G*; SDD | -970.492750935; Eh | ||||
9-May-2016 | PdII_Cl_O2_ROH | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RPBEPBE | 6-31+G*; SDD | -970.500473921; Eh | ||||
9-May-2016 | PdII_Cl_OOH_RO | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RPBEPBE | 6-31+G*; SDD | -970.491184773; Eh | ||||
9-May-2016 | TS_III | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RPBEPBE | 6-31+G*; SDD | -970.456885788; Eh | ||||
9-May-2016 | TS_II | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RPBEPBE | 6-31+G*; SDD | -970.469264016; Eh | ||||
30-Aug-2021 | fe4co4_K | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | GEN | -15483.4770735; Eh | ||||
30-Aug-2021 | fe4co4_2Li_H2O | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | GEN | -15043.9196929; Eh | ||||
30-Aug-2021 | fe4co4_2Na_H2O | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | GEN | -15284.3458776; Eh | ||||
30-Aug-2021 | fe4co4_Li_H2O | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | GEN | -14967.6333872; Eh | ||||
30-Aug-2021 | fe4co4_Na_2H2O | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | GEN | -15198.5364199; Eh |
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Subject
- 13 Alkali metals
- 13 Encapsulation
- 13 Lithium
- 13 Potassium
- 13 Prussian Blue Analog
- 13 Sodium
Program name
- 43 Gaussian