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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_bPh3_re_2_1Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-3980.08728130; 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/electrochem frq_opt_phosphirene_re_1_2Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-3720.05890317; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_phosphirene_re_2_1Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-3719.85430542; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_re_-1_2Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-3260.48689586; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_re_0_1Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-3260.43161406; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_re_1_2Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-3260.26632026; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_re_2_1Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-3260.06379503; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_uks_bch3_re_0_1Martins, FredericoOrca; 5.0.2; RELEASESingle pointDFTdef2-TZVP-3405.07865248; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_uks_bh3_re_0_1Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-3287.08158459; Eh
thumbnail.jpeg6-Apr-2023/electrochem frq_opt_uks_bi3_re_0_1Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-4178.95481033; Eh
thumbnail.jpeg4-Oct-2021/etoh4_dicopper etoh4_diCu_DaltB_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/etoh4_dicopper etoh4_diCu_DaltB_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/etoh4_dicopper etoh4_diCu_DaltB_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/etoh4_dicopper etoh4_diCu_Ealt-sym_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/etoh4_dicopper etoh4_diCu_Ealt-sym_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/etoh4_dicopper etoh4_diCu_Ealt-sym_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/etoh4_dicopper etoh4_diCu_F_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/etoh4_dicopper etoh4_diCu_F_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/etoh4_dicopper etoh4_diCu_F_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-