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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 21-May-2019 | A1 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -3674.5569707; Eh | |||
![]() | 27-Jul-2021 | A1 | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ GEN | -3092.317148; Eh | |||
![]() | 26-Oct-2022 | A1 | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5001.6800311; Eh | |||
![]() | 27-Feb-2024 | A1 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2767.82055848; Eh | |||
![]() | 18-Oct-2023 | A1 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2767.82055848; Eh | |||
![]() | 27-Feb-2024 | A1 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2767.82055848; Eh | |||
![]() | 18-Oct-2023 | A10 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3804.33040362; Eh | |||
![]() | 27-Feb-2024 | A10 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3804.33560176; Eh | |||
![]() | 27-Feb-2024 | A10 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -3804.33560176; Eh | |||
![]() | 27-Feb-2024 | A11 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2644.57753104; Eh | |||
![]() | 27-Feb-2024 | A11 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2644.57753104; Eh | |||
![]() | 26-Oct-2022 | A1_1 | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5001.6774743; Eh | |||
![]() | 26-Oct-2022 | A1_P | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7956082; Eh | |||
![]() | 26-Oct-2022 | A1_P_1B | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.796387; Eh | |||
![]() | 26-Oct-2022 | A1_PP | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7917358; Eh | |||
![]() | 26-Oct-2022 | A1_PP_1B | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7951951; Eh | |||
![]() | 26-Oct-2022 | A1_PP_1C | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7895534; Eh | |||
![]() | 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 | A1_PP_2A | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7887964; Eh | |||
![]() | 26-Oct-2022 | A1_PP_2B | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5534.7956547; Eh |