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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Oct-2017M0Borowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg30-Oct-2017M0_OrcaBorowski, TomaszOrca; 3.0.3; RELEASESingle pointDFTSV(P)-2862.45069923; Eh
thumbnail.jpeg30-Oct-2017M1Borowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg30-Oct-2017M1_OrcaBorowski, TomaszOrca; 3.0.2; RELEASESingle pointDFTSV(P)-3892.11734351; Eh
thumbnail.jpeg30-Oct-2017M2Borowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg17-Jan-2020m2_opt_frqSwart, MarcelADF; 2017Single point TS QuildDFTTZ2P-
thumbnail.jpeg30-Oct-2017M2_OrcaBorowski, TomaszOrca; 3.0.3; RELEASESingle pointDFTSV(P)-3739.35147842; Eh
thumbnail.jpeg30-Oct-2017M3Borowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg17-Jan-2020m3_opt_frqSwart, MarcelADF; 2017Single point TS QuildDFTTZ2P-
thumbnail.jpeg30-Oct-2017M3_OrcaBorowski, TomaszOrca; 3.0.2; RELEASESingle pointDFTSV(P)-3303.10200513; Eh
thumbnail.jpeg30-Oct-2017M4Borowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg30-Oct-2017M4_OrcaBorowski, TomaszOrca; 3.0.3; RELEASEGeometry optimizationDFTSV(P)-3474.06592902; Eh
thumbnail.jpeg29-Mar-2023/Method_validation_structures opt_Cl2_MoIV_porph_DMF_0_0Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/Method_validation_structures opt_Cl2_MoIV_porph_DMF_0_2Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/Method_validation_structures opt_Cl2_OsIV_porph_DMF_0_0Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/Method_validation_structures opt_Cl2_OsIV_porph_DMF_0_2Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/Method_validation_structures opt_Cl_Rh_porph_DMF_0_0Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/Method_validation_structures opt_Cl_Rh_porph_DMF_0_2Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/Method_validation_structures opt_Cl_Rh_porph_DMF_0_4Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/Method_validation_structures opt_ClH2O_CrIII_porph_DMF_0_1Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-