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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Apr-2023 | /electrochem frq_opt_bi3_re_2_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -4178.53798498; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_bOTf3_re_-1_2 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -6170.95454628; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_bcl3_re_-1_2 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4666.29164198; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_bcl3_re_2_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4665.79565186; Eh | |||
 | 6-Apr-2023 | /adducts frq_optTS_bph3_w_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3969.34594195; Eh | |||
 | 6-Apr-2023 | /adducts frq_optTS_boh3_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum; Single point Minimum | DFT | def2-TZVP | -3502.99572697; -3502.99572682; Eh; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_bOTf3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -6170.87009713; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_bi3_re_1_2 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4178.76010726; Eh | |||
 | 6-Apr-2023 | /adducts frq_optTS_boh3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3513.04666068; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_bh3_re_-1_2 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3287.14135111; Eh |
Results 51-60 of 194 (Search time: 0.001 seconds).