Browsing by Subject Heterogeneous catalysis
Showing results 21 to 27 of 27
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Oct-2020 | TS_C70_alpha | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM062X | CC-PVTZ | -3852.4065991; Eh | |||
| 22-Oct-2020 | TS_C70_alpha_bis | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM062X | CC-PVTZ | -3852.4036364; Eh | |||
| 22-Oct-2020 | TS_C70_beta | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06 | CC-PVTZ | -3851.0584416; Eh | |||
 | 15-Dec-2021 | TSII-III_mecp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2488.8117661; Eh | |||
 | 15-Dec-2021 | TSII-III_pytacn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2257.729197; Eh | |||
 | 15-Dec-2021 | TSIII-IV_mecp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2488.8132247; Eh | |||
 | 15-Dec-2021 | TSIII-IV_pytacn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2257.7212247; Eh |