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 | TS2(A2PA3) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ GEN | -4277.5619015; Eh | ||||
27-Jul-2021 | TS2(A2PPA3) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ GEN | -4277.5408631; Eh | ||||
27-Jul-2021 | TS2(A4A5) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ GEN | -4810.829402; Eh | ||||
26-Oct-2022 | TSS(A1-A2) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5001.6212167; Eh | ||||
26-Oct-2022 | TSS(A1-A2_I) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5001.6429072; Eh | ||||
26-Oct-2022 | TSS(A1_1-A2) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5001.6249281; Eh | ||||
26-Oct-2022 | TSS(A1_1-A2_I) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5001.650176; Eh | ||||
26-Oct-2022 | TSS(A1_P-A2) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7738939; Eh | ||||
26-Oct-2022 | TSS(A1_P-A2_PP) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7652605; Eh | ||||
26-Oct-2022 | TSS(A1_P_1B-A2) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7684083; Eh | ||||
26-Oct-2022 | TSS(A1_P_1B-A2_PP) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7511835; Eh | ||||
26-Oct-2022 | TSS(A1_PP-A2) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.769998; Eh | ||||
26-Oct-2022 | TSS(A1_PP_1B-A2) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7661443; Eh | ||||
26-Oct-2022 | TSS(A1_PP_1C-A2) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7565989; Eh | ||||
26-Oct-2022 | TSS(A1_PP_1D-A2) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7660104; Eh | ||||
26-Oct-2022 | TSS(A1_PP_2A-A2 | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7667847; Eh | ||||
26-Oct-2022 | TSS(A1_PP_2B-A2) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7624293; Eh | ||||
26-Oct-2022 | TSS(A1_PP_2C-A2) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7668149; Eh | ||||
26-Oct-2022 | TSS(A1_PP_2D-A2 | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7674812; Eh | ||||
26-Oct-2022 | TSS(A3A4)cis_(intoRh-Csp2) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.8216916; Eh |