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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_bh3_re_2_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3286.69787536; Eh | |||
 | 6-Apr-2023 | /adducts frq_optTS_bcl3_w_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4655.10170147; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_bch3_re_1_2 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -3404.90508274; Eh | |||
 | 6-Apr-2023 | /adducts frq_optTS_bph3_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum; Single point Minimum | DFT | def2-TZVP | -3970.45131282; -3970.45131305; Eh; Eh | |||
 | 6-Apr-2023 | /adducts frq_optTS_bOTf3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -6170.87023227; Eh | |||
 | 6-Apr-2023 | /adducts frq_optTS_boh3_w_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3501.89140849; Eh | |||
 | 6-Apr-2023 | /adducts frq_optTS_bcl3_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum; Single point Minimum | DFT | def2-TZVP | -4656.20348896; -4656.20349003; Eh; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_bnc6f53_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -7808.26754807; Eh | |||
 | 6-Apr-2023 | /adducts frq_optTS_bc2f53_w_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -5001.26252369; Eh | |||
 | 6-Apr-2023 | /transeff frq_opt_Br_bOTf3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -8285.04068598; Eh |
Results 61-70 of 194 (Search time: 0.0 seconds).