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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_bc2f53_re_-1_2Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-5012.45237743; 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_bc2f53_re_1_2Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-5012.18590689; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_bc2f53_re_2_1Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-5011.95686062; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_bc2f53_re_2_3Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-5011.95541149; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_bch3_re_-1_2Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-3405.13712043; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_bch3_re_1_2Martins, FredericoOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVP-3404.90508274; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_bcl3_re_-1_2Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-4666.29164198; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_bcl3_re_0_1Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-4666.21727136; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_bcl3_re_1_2Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-4666.02170805; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_bcl3_re_2_1Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-4665.79565186; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_bh3_re_-1_2Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-3287.14135111; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_bh3_re_1_2Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-3286.90644074; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_bh3_re_2_1Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-3286.69787536; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_bi3_re_-1_2Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-4179.05721390; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_bi3_re_1_2Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-4178.76010726; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_bi3_re_2_1Martins, FredericoOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVP-4178.53798498; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_bOTf3_re_-1_2Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-6170.95454628; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_bOTf3_re_0_1Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-6170.87009713; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_bOTf3_re_1_2Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-6170.66677183; Eh