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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Jun-2020ori-E-PSangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED95.572316; Eh
thumbnail.jpeg24-Jun-2020ori-TS2Sangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED81.6335023; Eh
thumbnail.jpeg24-Jun-2020thb-TS1Sangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-235.8994119; Eh
thumbnail.jpeg24-Jun-2020thb-E-SSangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-250.1753418; Eh
thumbnail.jpeg24-Jun-2020ori-TS1Sangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED5.5361815; Eh
thumbnail.jpeg24-Jun-2020thb-E-PSangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-173.7680735; Eh
thumbnail.jpeg24-Jun-2020thb-TS2Sangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-169.9922265; Eh
thumbnail.jpeg24-Jun-2020ori-E-SSangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED0.419501; Eh
thumbnail.jpeg24-Jun-2020thb-IntSangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-171.8838156; Eh
thumbnail.jpeg24-Jun-2020ori-IntSangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED81.8990776; Eh
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