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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Apr-2024 | frq_expsolv_bc6f5 | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | def2-TZVP | -2480.90746196; Eh | |||
 | 20-Oct-2023 | frq_ic_0_1_2219975_out | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | |||
 | 20-Oct-2023 | frq_ic_2_1_2219614_out | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | |||
 | 20-Oct-2023 | frq_ic_2_3_2219615_out | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | |||
 | 20-Oct-2023 | frq_ic_2_5_2219616_out | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | |||
 | 29-Mar-2023 | frq_Mo_monomer_DMF_0_0 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | frq_Mo_monomer_DMF_0_2 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | frq_Mo_monomer_DMF_0_4 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | frq_Mo_monomer_DMF_2_0 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | frq_Mo_monomer_DMF_2_2 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | frq_Ni_monomer_DMF_0_0 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 18-Apr-2023 | frq_opt_int1a_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 18-Apr-2023 | frq_opt_nIb_BzCl2_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 18-Apr-2023 | frq_opt_nIb_tBu_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point | - | - | ||||
 | 18-Apr-2023 | frq_opt_nIIb_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 18-Apr-2023 | frq_opt_nIIIa_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 18-Apr-2023 | frq_opt_nIVb_BzCl2_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 18-Apr-2023 | frq_opt_nIVb_tBu_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | frq_Os_monomer_DMF_0_0 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | frq_Os_monomer_DMF_0_2 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - |