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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | 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(A3A4)cis_(intoRh-Csp2) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.8216916; Eh | ||||
26-Oct-2022 | TS(A1_P-A2_PP) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7659132; 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 | 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 | A1_PP_2A | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7887964; Eh | ||||
26-Oct-2022 | Product-trans | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ | -1718.3713066; Eh |
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