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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_OH_OR | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RPBEPBE | 6-31+G*; SDD | -895.421179179; Eh | ||||
9-May-2016 | PdII_Cl_OH_OR | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RPBEPBE | 6-31+G*; SDD | -895.419878844; Eh | ||||
9-May-2016 | PdII_Cl2_2OH | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RPBEPBE | 6-31+G*; SDD | -1199.78894039; Eh | ||||
9-May-2016 | Pd0_Cl_OR | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RPBEPBE | 6-31+G*; SDD | -819.095244812; Eh | ||||
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 | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 PBE-H₂ | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | 6-31G** GEN | -1.16466336003; 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 |
Results 11-20 of 33 (Search time: 0.001 seconds).
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Subject
- 12 Alkali metals
- 12 Encapsulation
- 12 Lithium
- 12 Potassium
- 12 Prussian Blue Analog
- 12 Sodium
Program name
- 33 Gaussian