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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Mar-2023 | /uv uv_bodsep_Cl_Os_monomer_DMF_-1_0 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | /uv uv_bodsep_Cl_Os_monomer_DMF_1_0 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | /uv uv_bodsep_Cl_Rh_monomer_DMF_0_0 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | /uv uv_bodsep_Cr_monomer_DMF_0_4 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | /uv uv_bodsep_Cr_monomer_DMF_1_3 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | /uv uv_bodsep_Mo_monomer_DMF_0_4 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | /uv uv_bodsep_Mo_monomer_DMF_2_2 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | /uv uv_bodsep_Os_monomer_DMF_0_2 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | /uv uv_bodsep_Os_monomer_DMF_2_2 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | /uv uv_bodsep_Rh_monomer_DMF_1_2 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | /uv uv_ncp_2dep_DMF | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | /uv uv_ncpDMF_2dep_DMF | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 10-Feb-2019 | V_AdCN | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RPM6 | - | - | |||
 | 7-Jan-2023 | /vac-PBE_6-311g(d,p) IQ-Me_anion_D0_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D,P) | -1322.97065748; Eh | |||
 | 7-Jan-2023 | /vac-PBE_6-311g(d,p) IQ-Me_S0_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D,P) | -1322.89103709; Eh | |||
 | 9-Sep-2016 | verdazyl | Otten, Edwin | TURBOMOLE; 6.4 | Geometry optimization | U-DFT | def2-TZVP | - | |||
 | 31-Jan-2019 | Water01 | Swart, Marcel | ADF; 2018 | Geometry optimization | DFT | DZ | - | |||
 | 27-Feb-2024 | Wilkinson | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | CC-PVDZ GEN | -3679.83627031; Eh | |||
| 18-Oct-2023 | Wilkinson | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | CC-PVDZ GEN | -3679.83627031; Eh | |||
 | 27-Feb-2024 | Wilkinson | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | CC-PVDZ GEN | -3679.83627031; Eh |