MT-to-WO_Cu-cat

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The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-112
PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegH2O2Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G*--151.561812656; Eh
thumbnail.jpeg_HO--OH_-1Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*--151.713681100; Eh
thumbnail.jpeg_HO--OH_-2Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G*--151.895544104; Eh
thumbnail.jpegMECP-A-SFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-31+G*--1255.62429553; Eh
thumbnail.jpegMECP-A-TFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-31+G*--1255.62429640; Eh
thumbnail.jpegMECP-B-SFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-31+G*--1179.67542523; Eh
thumbnail.jpegMECP-B-TFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-31+G*--1179.67542158; Eh
thumbnail.jpegMT_A-1d-SFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G*--1255.62933375; Eh
thumbnail.jpegMT_A-1d-TFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*--1255.62878018; Eh
thumbnail.jpegMT_B-1cFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*--1179.48229854; Eh
thumbnail.jpegMT_B-1d-SFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G*--1179.68067257; Eh
thumbnail.jpegMT_B-1d-TFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*--1179.67947276; Eh
thumbnail.jpegMT_B-1eFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*--1179.85392232; Eh
thumbnail.jpegOH1-radFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*--75.7419532424; Eh
thumbnail.jpegOH-1Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G*--75.9476898532; Eh
thumbnail.jpeg1cFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*--1255.43774291; Eh
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