Browsing by Author Martins, Frederico
Showing results 1 to 20 of 358
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Apr-2024 | /1_1 es_opt148_w_b | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -4924.23635760; Eh | |||
| 10-Apr-2024 | /1_1 explsolv_opt_w_al | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -5141.97216357; Eh | |||
| 10-Apr-2024 | /1_1 explsolv_opt_w_b | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -4924.23781123; Eh | |||
| 10-Apr-2024 | /1_1 frq_es_opt148_w_b_1_inp | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | def2-TZVP | -4924.34966579; Eh | |||
| 10-Apr-2024 | /1_1 frq_explsolv_opt_w_al | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | def2-TZVP | -5142.01056659; Eh | |||
| 10-Apr-2024 | /1_1 frq_explsolv_opt_w_b | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | def2-TZVP | -4924.34553978; Eh | |||
| 10-Apr-2024 | /2_1 frq_opt_w_al_2cis | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | def2-TZVP | -7840.57448895; Eh | |||
| 10-Apr-2024 | /2_1 frq_opt_w_al_2trans | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVP | -7840.57126419; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt2_bOTf3_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -6160.86455121; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt2_bOTf3_w_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -6159.76381864; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_alcl3_w_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4872.82077163; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_bbr3_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -10998.71079788; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_bbr3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -11008.72087227; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_bbr3_w_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -10997.60983711; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_bc6f5_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -5459.66008160; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_bc6f5_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -5469.68173581; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_bc6f5_w_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -5458.55614047; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_bch3_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3395.04436055; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_bch3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -3405.07860720; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_bch3_w_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3393.93869611; Eh |