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 | TS(A1_PP_1B-A2) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7520154; Eh | |||
 | 26-Oct-2022 | TS(A1_PP_1C-A2) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7565989; Eh | |||
 | 26-Oct-2022 | TS(A1_PP_1D-A2) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7458879; Eh | |||
 | 26-Oct-2022 | TS(A1_PP_2A-A2) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7545175; Eh | |||
 | 26-Oct-2022 | TS(A1_PP_2B-A2) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7452001; Eh | |||
 | 26-Oct-2022 | TS(A1_PP_2C-A2) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7605289; Eh | |||
 | 26-Oct-2022 | TS(A1_PP_2D-A2) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7597382; Eh | |||
 | 27-Jul-2021 | TS(A2A3) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ GEN | -3625.5183875; Eh | |||
 | 26-Oct-2022 | TS(A4A5)cis | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.831996; Eh | |||
 | 26-Oct-2022 | TS(A4A5)trans | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.8423786; Eh | |||
 | 27-Jul-2021 | TS(A5A6) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ GEN | -4810.8836275; Eh | |||
 | 27-Jul-2021 | TS(A6aA7) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ GEN | -4810.9339679; Eh | |||
 | 27-Jul-2021 | TS(A6sA7) | vila, jordi | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | CC-PVTZ GEN | -4810.9308179; Eh | |||
 | 27-Jul-2021 | TS(A7PA8) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ GEN | -4810.9697973; Eh | |||
 | 27-Jul-2021 | TS(A8A9) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ GEN | -4810.9721207; Eh | |||
 | 15-Dec-2021 | TS(int2Aendo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.754274; Eh | |||
 | 15-Dec-2021 | TS(int2Aexo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.7513352; Eh | |||
 | 27-Jul-2021 | TS1(A2PA3) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ GEN | -4277.5711009; Eh | |||
 | 27-Jul-2021 | TS1(A2PPA3) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ GEN | -4277.5587504; Eh | |||
 | 27-Jul-2021 | TS1(A4A5) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ GEN | -4810.8452935; Eh |