Browsing by Title
Showing results 4377 to 4396 of 5301
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 26-Oct-2022 | Rh-catalyst | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -4128.6342944; Eh | |||
![]() | 18-Oct-2023 | RhH2 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2644.57753104; Eh | |||
![]() | 29-Mar-2023 | /rhredox frq_Cl_Rh_monomer_DMF_1_-1 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
![]() | 29-Mar-2023 | /rhredox frq_Cl_Rh_monomer_DMF_1_1 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
![]() | 29-Mar-2023 | /rhredox frq_Rh_monomer_DMF_0_1 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
![]() | 29-Mar-2023 | /rhredox frq_Rh_monomer_DMF_0_3 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
![]() | 29-Mar-2023 | /rhredox frq_Rh_monomer_DMF_2_1 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
![]() | 29-Mar-2023 | /rhredox frq_Rh_monomer_DMF_2_3 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
![]() | 29-Mar-2023 | /rhredox opt_Cl_Rh_monomer_DMF_1_-1 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
![]() | 29-Mar-2023 | /rhredox opt_Cl_Rh_monomer_DMF_1_1 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
![]() | 29-Mar-2023 | /rhredox opt_Rh_monomer_DMF_0_1 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
![]() | 29-Mar-2023 | /rhredox opt_Rh_monomer_DMF_0_2 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
![]() | 29-Mar-2023 | /rhredox opt_Rh_monomer_DMF_0_3 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
![]() | 29-Mar-2023 | /rhredox opt_Rh_monomer_DMF_2_1 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
![]() | 29-Mar-2023 | /rhredox opt_Rh_monomer_DMF_2_2 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
![]() | 29-Mar-2023 | /rhredox opt_Rh_monomer_DMF_2_3 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
![]() | 29-Mar-2023 | /rhredox sp_frq_Rh_monomer_DMF_0_1 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
![]() | 29-Mar-2023 | /rhredox sp_frq_Rh_monomer_DMF_2_1 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
![]() | 29-Mar-2023 | /rhredox sp_frq_Rh_monomer_DMF_2_3 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
![]() | 27-Jul-2021 | RhSegPhos | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ GEN | -2559.0686704; Eh |