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| 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_OH_OR | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RPBEPBE | 6-31+G*; SDD | -895.419878844; 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_V | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RPBEPBE | 6-31+G*; SDD | -971.750683657; 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_Cl2_2OH | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RPBEPBE | 6-31+G*; SDD | -1199.78894039; 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_IV | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RPBEPBE | 6-31+G*; SDD | -970.466717438; Eh |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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