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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 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 | |||
![]() | 26-Oct-2022 | TSS(A3A4)cis_(intoRh-Csp3) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.817378; Eh | |||
![]() | 26-Oct-2022 | TSS(A3A4)trans_(intoRh-Csp2) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7940608; Eh | |||
![]() | 26-Oct-2022 | TSS(A3A4)trans_(intoRh-Csp3) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.8232506; Eh | |||
![]() | 26-Oct-2022 | TSS(A3A4)yne_(intoRh-Csp2) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -6067.9382562; Eh | |||
![]() | 26-Oct-2022 | TSS(A3A4)yne_(intoRh-Csp3) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -6067.9270123; Eh | |||
![]() | 26-Oct-2022 | TSS(A4A5)cis | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.8287244; Eh | |||
![]() | 26-Oct-2022 | TSS(A4A5)trans | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.8310275; Eh | |||
![]() | 29-Mar-2023 | /uv bodsep_Cl_Cr_monomer_DMF_-1_2 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
![]() | 29-Mar-2023 | /uv bodsep_Cl_Cr_monomer_DMF_0_3 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - |