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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg6-Apr-2023/adducts frq_optTS_bcl3_mo_-1_1Martins, FredericoOrca; 5.0.2; RELEASESingle point Minimum; Single point MinimumDFTdef2-TZVP-4656.20348896; -4656.20349003; Eh; Eh
thumbnail.jpeg6-Apr-2023/adducts frq_opt_bbr3_re_0_1Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-11008.72087227; Eh
thumbnail.jpeg6-Apr-2023/fia frq_boh3Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-252.61731477; Eh
thumbnail.jpeg6-Apr-2023/transeff frq_opt_F_bOTf3_re_0_1Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-5810.49186283; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_phosphirene_re_0_1Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-3720.22617765; Eh
thumbnail.jpeg6-Apr-2023/adducts frq_optTS_bph3_w_-1_1Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-3969.34594195; Eh
thumbnail.jpeg6-Apr-2023/fia frq_bnc6f53Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-4557.96623327; Eh
thumbnail.jpeg6-Apr-2023/fia frq_bbr3Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-7748.25296179; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_bc2f53_re_0_1Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-5012.37911308; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_phosphirene_re_2_1Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-3719.85430542; Eh
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