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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Feb-2021 | /p_Isopropyltoluene Carbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.532738170; Eh | |||
 | 27-Jul-2021 | Ta24O72_10H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -34.38547138; Eh | |||
| 27-Jul-2021 | Ta05O14_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.56565112; Eh | |||
| 27-Jul-2021 | Ta3O10_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.72458468; Eh | |||
| 27-Jul-2021 | H4O2 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.06528563; Eh | |||
| 27-Jul-2021 | H5O2 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.02823881; Eh | |||
| 27-Jul-2021 | H3O | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -0.47246543; Eh | |||
| 27-Jul-2021 | H2O | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -0.52905636; Eh | |||
 | 18-Feb-2021 | /p_Xylene Reactive_Complex | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.399854875; Eh | |||
 | 18-Feb-2021 | /p_Xylene Py | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -248.259725808; Eh |
Results 57421-57430 of 104126 (Search time: 0.034 seconds).
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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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