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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Nov-2018/SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_DFTB3_transition-stateVan der Kamp, Marc; Serapian, StefanoGaussian; 09; AS64L-G09RevD.01Geometry optimization TSRDFTB--85.1056353069; Eh
thumbnail.jpeg19-Nov-2018/SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_DFTB2_transition-stateVan der Kamp, Marc; Serapian, StefanoGaussian; 09; AS64L-G09RevD.01Geometry optimization TSRDFTB--85.4203443410; Eh
thumbnail.jpeg19-Nov-2018/SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_DFTB3_SR-1reactantVan der Kamp, Marc; Serapian, StefanoGaussian; 09; AS64L-G09RevD.01Geometry optimization MinimumRDFTB--85.1515789769; Eh
thumbnail.jpeg19-Nov-2018/SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_DFTB3_RSR-2productVan der Kamp, Marc; Serapian, StefanoGaussian; 09; AS64L-G09RevD.01Single point MinimumRDFTB--85.1353335038; Eh
thumbnail.jpeg19-Nov-2018/SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_DFTB2_SR-1reactantVan der Kamp, Marc; Serapian, StefanoGaussian; 09; AS64L-G09RevD.01Single point StructureRDFTB--85.4561018627; Eh
thumbnail.jpeg19-Nov-2018/SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_DFTB2_RSR-2productVan der Kamp, Marc; Serapian, StefanoGaussian; 09; AS64L-G09RevD.01Single point StructureRDFTB--85.4270203110; Eh
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