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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Apr-2023 | /adducts frq_opt_bi3_w_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4167.84715768; 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_opt_bnc6f53_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -7818.28230741; Eh | ||||
6-Apr-2023 | /adducts frq_opt_bnc6f53_w_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -7807.16430337; Eh | ||||
6-Apr-2023 | /adducts frq_opt_bsh3_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4471.90664333; Eh | ||||
6-Apr-2023 | /adducts frq_opt_bsh3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4481.92537770; Eh | ||||
6-Apr-2023 | /adducts frq_opt_bsh3_w_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4470.80377328; Eh | ||||
6-Apr-2023 | /adducts frq_optTS_alcl3_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4873.92411242; 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 | /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 | /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_optTS_bcl3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4666.21724787; 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 | /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 | /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 | /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_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_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_bph3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3980.48102064; Eh |