Browsing by Author Martins, Frederico

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-Apr-2024/1_1 es_opt148_w_bMartins, FredericoOrca; 5.0.4; RELEASEGeometry optimizationDFTdef2-TZVP-4924.23635760; Eh
thumbnail.jpeg10-Apr-2024/1_1 explsolv_opt_w_alMartins, FredericoOrca; 5.0.4; RELEASEGeometry optimizationDFTdef2-TZVP-5141.97216357; Eh
thumbnail.jpeg10-Apr-2024/1_1 explsolv_opt_w_bMartins, FredericoOrca; 5.0.4; RELEASEGeometry optimizationDFTdef2-TZVP-4924.23781123; Eh
thumbnail.jpeg10-Apr-2024/1_1 frq_es_opt148_w_b_1_inpMartins, FredericoOrca; 5.0.4; RELEASESingle point MinimumDFTdef2-TZVP-4924.34966579; Eh
thumbnail.jpeg10-Apr-2024/1_1 frq_explsolv_opt_w_alMartins, FredericoOrca; 5.0.4; RELEASESingle point MinimumDFTdef2-TZVP-5142.01056659; Eh
thumbnail.jpeg10-Apr-2024/1_1 frq_explsolv_opt_w_bMartins, FredericoOrca; 5.0.4; RELEASESingle point MinimumDFTdef2-TZVP-4924.34553978; Eh
thumbnail.jpeg10-Apr-2024/2_1 frq_opt_w_al_2cisMartins, FredericoOrca; 5.0.4; RELEASESingle point MinimumDFTdef2-TZVP-7840.57448895; Eh
thumbnail.jpeg10-Apr-2024/2_1 frq_opt_w_al_2transMartins, FredericoOrca; 5.0.4; RELEASESingle pointDFTdef2-TZVP-7840.57126419; Eh
thumbnail.jpeg6-Apr-2023/adducts frq_opt2_bOTf3_mo_-1_1Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-6160.86455121; Eh
thumbnail.jpeg6-Apr-2023/adducts frq_opt2_bOTf3_w_-1_1Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-6159.76381864; Eh
thumbnail.jpeg6-Apr-2023/adducts frq_opt_alcl3_w_-1_1Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-4872.82077163; Eh
thumbnail.jpeg6-Apr-2023/adducts frq_opt_bbr3_mo_-1_1Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-10998.71079788; 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/adducts frq_opt_bbr3_w_-1_1Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-10997.60983711; Eh
thumbnail.jpeg6-Apr-2023/adducts frq_opt_bc6f5_mo_-1_1Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-5459.66008160; Eh
thumbnail.jpeg6-Apr-2023/adducts frq_opt_bc6f5_re_0_1Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-5469.68173581; Eh
thumbnail.jpeg6-Apr-2023/adducts frq_opt_bc6f5_w_-1_1Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-5458.55614047; Eh
thumbnail.jpeg6-Apr-2023/adducts frq_opt_bch3_mo_-1_1Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-3395.04436055; Eh
thumbnail.jpeg6-Apr-2023/adducts frq_opt_bch3_re_0_1Martins, FredericoOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVP-3405.07860720; Eh
thumbnail.jpeg6-Apr-2023/adducts frq_opt_bch3_w_-1_1Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-3393.93869611; Eh