1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Aug-2018SP_MECP_VIII_tripletBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureUBP866-31g(d); sdd-1386.11441752; Eh
thumbnail.jpeg30-Aug-2018SP_MECP_VIII_singletBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP866-31g(d); sdd-1386.11442410; Eh
thumbnail.jpeg30-Aug-2018SP_MECP_III_singletBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP866-31g(d); sdd-1038.07588574; Eh
thumbnail.jpeg30-Aug-2018SP_MECP_III_tripletBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureUBP866-31g(d); sdd-1038.07588453; Eh
thumbnail.jpeg30-Aug-2018nitrophenylazideBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d)-600.388598025; Eh
thumbnail.jpeg30-Aug-2018H2O2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d)-151.550686192; Eh
thumbnail.jpeg30-Aug-2018O2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUBP866-31g(d)-150.327271826; Eh
thumbnail.jpeg30-Aug-2018I3Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d); sdd-828.167872685; Eh
thumbnail.jpeg30-Aug-2018I2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d); sdd-616.970565543; Eh
thumbnail.jpeg30-Aug-2018I1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d); sdd-730.850341693; Eh
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