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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Apr-2023 | /transeff frq_opt_I_bOTf3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -6008.45206657; Eh | |||
 | 6-Apr-2023 | /adducts frq_optTS_bc2f53_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -5002.36514736; Eh | |||
 | 6-Apr-2023 | /adducts frq_optTS_bc2f53_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -5012.37909132; Eh | |||
 | 6-Apr-2023 | /transeff frq_opt_Br_bcl3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -6780.38876150; Eh | |||
 | 6-Apr-2023 | /transeff frq_opt_Br_bPh3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -6094.65330975; Eh | |||
 | 6-Apr-2023 | /transeff frq_opt_OH_bcl3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4281.78721772; Eh | |||
 | 6-Apr-2023 | /transeff frq_opt_F_bcl3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4305.83718248; Eh | |||
 | 6-Apr-2023 | /hia Hbsh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -1221.40695911; Eh | |||
 | 6-Apr-2023 | /hia hydride | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -0.64495021; Eh | |||
 | 6-Apr-2023 | /transeff frq_opt_F_bOTf3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -5810.49186283; Eh |
Results 71-80 of 194 (Search time: 0.001 seconds).