Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
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 | TS_VI | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RPBEPBE | 6-31+G*; SDD | -895.386220544; Eh | ||||
9-May-2016 | TS_IV | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RPBEPBE | 6-31+G*; SDD | -970.466717438; Eh | ||||
9-May-2016 | TS_V | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RPBEPBE | 6-31+G*; SDD | -971.750683657; 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 |
Results 21-30 of 58 (Search time: 0.001 seconds).
Discover
Subject
- 13 Alkali metals
- 13 Encapsulation
- 13 Lithium
- 13 Potassium
- 13 Prussian Blue Analog
- 13 Sodium