Browsing by Author vila, jordi
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Oct-2022 | 1a | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ | -1185.0940145; Eh | |||
 | 27-Jul-2021 | 1a_Bisallene | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ | -1185.2398541; Eh | |||
 | 27-Jul-2021 | 2a_dmad | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ | -533.2034154; Eh | |||
 | 15-Dec-2021 | 2g_(from_endo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.8159023; Eh | |||
 | 15-Dec-2021 | 2g_(from_exo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.8159023; Eh | |||
 | 27-Jul-2021 | 3a_product | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ | -2251.9254167; Eh | |||
 | 27-Jul-2021 | A1 | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ GEN | -3092.317148; Eh | |||
 | 26-Oct-2022 | A1 | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5001.6800311; Eh | |||
 | 26-Oct-2022 | A1_1 | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5001.6774743; Eh | |||
 | 26-Oct-2022 | A1_P | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7956082; Eh | |||
 | 26-Oct-2022 | A1_P_1B | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.796387; Eh | |||
 | 26-Oct-2022 | A1_PP | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7917358; Eh | |||
 | 26-Oct-2022 | A1_PP_1B | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7951951; Eh | |||
 | 26-Oct-2022 | A1_PP_1C | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7895534; Eh | |||
 | 26-Oct-2022 | A1_PP_1D | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7933174; Eh | |||
 | 26-Oct-2022 | A1_PP_2A | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7887964; Eh | |||
 | 26-Oct-2022 | A1_PP_2B | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7956547; Eh | |||
 | 26-Oct-2022 | A1_PP_2C | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7954413; Eh | |||
 | 26-Oct-2022 | A1_PP_2D | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.794055; Eh | |||
 | 27-Jul-2021 | A1P | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ GEN | -3744.3445681; Eh |