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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-Jul-2017/L-N2Me2/STEP_5 Freq_step5i_M02_S12gAngelone, DavideADF; 2013; 01Single point TSDFTTZ2P-
thumbnail.jpeg30-Oct-2017M1_OrcaBorowski, TomaszOrca; 3.0.2; RELEASESingle pointDFTSV(P)-3892.11734351; Eh
thumbnail.jpeg30-Oct-2017M0_OrcaBorowski, TomaszOrca; 3.0.3; RELEASESingle pointDFTSV(P)-2862.45069923; Eh
thumbnail.jpeg19-Feb-2018/nonenzymatic_rearrangement BI_ab_ascorbic_a+ascorbateWojdyła, ZuzannaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP--
thumbnail.jpeg19-Feb-2018/AsqJ_cluster_models cluster_TS-2a_HWojdyła, ZuzannaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP--
thumbnail.jpeg19-Feb-2018/AsqJ_cluster_models cluster_P-a_OHWojdyła, ZuzannaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP--
thumbnail.jpeg19-Feb-2018/nonenzymatic_rearrangement BI_waterWojdyła, ZuzannaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP--
thumbnail.jpeg9-Sep-2016FeOH2Phung, QuanMolcas; 8.0Geometry optimization IncompleteCASSCF; CASPT2ANO-L-
thumbnail.jpeg9-Sep-2016Acetic_acidPhung, QuanMolcas; 8.0Geometry optimizationDFTANO-S-
thumbnail.jpeg22-Jul-2017/L-N2Me2/STEP_4_TS45 Freq_TS45e_M06_S12gAngelone, DavideADF; 2013; 01Single point TSDFTTZ2P-
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