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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Jul-2021 | A9 | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ GEN | -4811.0256028; Eh | |||
 | 15-Dec-2021 | cHT | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -884.8796806; Eh | |||
 | 15-Dec-2021 | cHT_anion_npa | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -884.9289027; Eh | |||
 | 15-Dec-2021 | cHT_cation_npa | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -884.6521004; Eh | |||
 | 15-Dec-2021 | cHT_npa | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -884.8796806; Eh | |||
 | 26-Oct-2022 | cod | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ | -312.0460216; Eh | |||
 | 26-Oct-2022 | DMAD | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ | -533.0993042; Eh | |||
 | 15-Dec-2021 | int(2Aendo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.7641779; Eh | |||
 | 15-Dec-2021 | int(2Aexo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.7628332; Eh | |||
 | 27-Jul-2021 | Int1 | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ | -2251.837498; Eh | |||
 | 26-Oct-2022 | Product-cis | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ | -1718.3710176; Eh | |||
 | 26-Oct-2022 | Product-trans | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ | -1718.3713066; Eh | |||
 | 26-Oct-2022 | Rh-catalyst | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -4128.6342944; Eh | |||
 | 27-Jul-2021 | RhSegPhos | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ GEN | -2559.0686704; Eh | |||
 | 15-Dec-2021 | TS(1Aendo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.7208415; Eh | |||
 | 15-Dec-2021 | TS(1Aendo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.7208415; Eh | |||
 | 15-Dec-2021 | TS(1Aendo)-ost | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.6261746; Eh | |||
 | 15-Dec-2021 | TS(1Aexo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.719221; Eh | |||
 | 15-Dec-2021 | TS(1Aexo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.719221; Eh | |||
 | 15-Dec-2021 | TS(1Aexo)-ost | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | CC-PVTZ | -1769.60318767; Eh |