Browsing by Author Martins, Frederico
Showing results 190 to 209 of 358
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | - | |||
 | 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 | - | |||
 | 29-Mar-2023 | frq_Os_monomer_DMF_0_4 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | frq_Os_monomer_DMF_2_0 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | frq_Os_monomer_DMF_2_2 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | frq_Rh_monomer_DMF_1_0 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | frq_Rh_monomer_DMF_1_2 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | frq_Rh_monomer_DMF_1_4 | Martins, Frederico | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 10-Apr-2024 | frq_w | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | def2-TZVP | -2443.43902381; Eh | |||
 | 6-Apr-2023 | /hia bEt3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -262.60174277; Eh | |||
 | 6-Apr-2023 | /hia frq_bEt3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -262.60831235; Eh | |||
 | 6-Apr-2023 | /hia frq_Hbbr3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -7749.01748489; Eh | |||
 | 6-Apr-2023 | /hia frq_Hbc2f5_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -1752.70681872; Eh | |||
 | 6-Apr-2023 | /hia frq_Hbc6f5_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -2210.00857526; Eh | |||
 | 6-Apr-2023 | /hia frq_Hbch33_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -145.34556887; Eh | |||
 | 6-Apr-2023 | /hia frq_Hbcl3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -1406.50983159; Eh | |||
 | 6-Apr-2023 | /hia frq_HbEt3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -263.30000440; Eh |