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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-Oct-2019/OPTFREQ C3Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Geometry optimization MinimumRB3LYP--3240.54336634; Eh
thumbnail.jpeg3-Oct-2019/OPTFREQ C3PArtigas, AlbertGaussian; 09; AM64L-G09RevD.01Geometry optimization MinimumUB3LYP--3240.50181365; Eh
thumbnail.jpeg3-Oct-2019/OPTFREQ C60Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Geometry optimization MinimumRB3LYP--2286.42775672; Eh
thumbnail.jpeg3-Oct-2019/OPTFREQ CATALYSTArtigas, AlbertGaussian; 09; AM64L-G09RevD.01Geometry optimization MinimumRB3LYPcc-pVDZ-1414.66453140; Eh
thumbnail.jpeg3-Oct-2019/OPTFREQ DIYNEArtigas, AlbertGaussian; 09; AM64L-G09RevD.01Geometry optimization MinimumRB3LYPcc-pVDZ-954.025450047; Eh
thumbnail.jpeg3-Oct-2019/OPTFREQ PRODUCTArtigas, AlbertGaussian; 09; AM64L-G09RevD.01Geometry optimization MinimumRB3LYPcc-pVDZ-3240.56930474; Eh
thumbnail.jpeg12-Jun-2019/OPTFREQ PRODUCT_3AAArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYP--1531.07078434; Eh
thumbnail.jpeg12-Jun-2019/OPTFREQ PRODUCT_3AAPArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYP--1531.07226131; Eh
thumbnail.jpeg12-Jun-2019/OPTFREQ PRODUCT_4AArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYP--1185.18364791; Eh
thumbnail.jpeg12-Jun-2019/OPTFREQ TS_A1A2Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization TSRB3LYPcc-pVDZ-3674.21402902; Eh
thumbnail.jpeg3-Oct-2019/OPTFREQ TS_A1A2Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Geometry optimization TSRB3LYPcc-pVDZ-2368.75661508; Eh
thumbnail.jpeg12-Jun-2019/OPTFREQ TS_A2A3Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization TSRB3LYPcc-pVDZ-3674.25695814; Eh
thumbnail.jpeg12-Jun-2019/OPTFREQ TS_A2A3PP_ENDOArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization TSRB3LYPcc-pVDZ-4020.08087398; Eh
thumbnail.jpeg12-Jun-2019/OPTFREQ TS_A2A3PP_EXOArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization TSRB3LYPcc-pVDZ-4020.08043852; Eh
thumbnail.jpeg12-Jun-2019/OPTFREQ TS_A3A4Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization TSRB3LYPcc-pVDZ-3674.25400838; Eh
thumbnail.jpeg3-Oct-2019/OPTFREQ TS_A3A4Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Geometry optimization TSRB3LYPcc-pVDZ-4655.27451617; Eh
thumbnail.jpeg12-Jun-2019/OPTFREQ TS_A3A4P_ENDO_AArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization TSRB3LYPcc-pVDZ-4020.08931793; Eh
thumbnail.jpeg12-Jun-2019/OPTFREQ TS_A3A4P_ENDO_BArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization TSRB3LYPcc-pVDZ-4020.08479574; Eh
thumbnail.jpeg12-Jun-2019/OPTFREQ TS_A3A4P_EXO_AArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization TSRB3LYPcc-pVDZ-4020.08118178; Eh
thumbnail.jpeg12-Jun-2019/OPTFREQ TS_A3A4P_EXO_BArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization TSRB3LYPcc-pVDZ-4020.08106480; Eh