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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg7-Jul-2020MECP1t_bBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-31G* SDD GENECP-10019.8226648; Eh
thumbnail.jpeg7-Jul-2020HI1atBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G* SDD GENECP-9867.38289221; Eh
thumbnail.jpeg7-Jul-2020I2s_bBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-10019.9113432; Eh
thumbnail.jpeg7-Jul-2020HMECP1asBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31G* SDD GENECP-9867.38949994; Eh
thumbnail.jpeg7-Jul-2020I2sBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-10019.8931345; Eh
thumbnail.jpeg7-Jul-2020MECP1sBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31G* SDD GENECP-10019.8806809; Eh
thumbnail.jpeg7-Jul-2020TS1aBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G* SDD GENECP-10019.7996119; Eh
thumbnail.jpeg7-Jul-2020HI2atBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G* SDD GENECP-9867.39741685; Eh
thumbnail.jpeg7-Jul-2020HI1ctBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G* SDD GENECP-9867.38211325; Eh
thumbnail.jpeg7-Jul-2020I1t_aBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G* SDD GENECP-10019.8107260; Eh
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