Browsing by Author Sangita, Kachhap

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Jun-2020NeomorphinoneSangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2TZVP-1092.2951209; Eh
thumbnail.jpeg24-Jun-2020NeopinoneSangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2TZVP-1169.6772056; Eh
thumbnail.jpeg24-Jun-2020o-E-TS4Sangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2TZVP-1092.2443926; Eh
thumbnail.jpeg24-Jun-2020o-Enol-1Sangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2TZVP-1130.3623787; Eh
thumbnail.jpeg24-Jun-2020o-Enol-2Sangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2TZVP-1092.2692215; Eh
thumbnail.jpeg24-Jun-2020o-H-TS3Sangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2TZVP-1130.3343294; Eh
thumbnail.jpeg25-Jun-2020o-HemiacetalSangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2TZVP-1130.3729546; Eh
thumbnail.jpeg24-Jun-2020ori-E-PSangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED95.572316; Eh
thumbnail.jpeg24-Jun-2020ori-E-SSangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED0.419501; Eh
thumbnail.jpeg24-Jun-2020ori-IntSangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED81.8990776; Eh
thumbnail.jpeg24-Jun-2020ori-TS1Sangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED5.5361815; Eh
thumbnail.jpeg24-Jun-2020ori-TS2Sangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED81.6335023; Eh
thumbnail.jpeg24-Jun-2020t-E-TS4Sangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2TZVP-1131.5851117; Eh
thumbnail.jpeg24-Jun-2020t-Enol-1Sangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2TZVP-1169.6772056; Eh
thumbnail.jpeg24-Jun-2020t-Enol-2Sangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2SVP-1130.32673; Eh
thumbnail.jpeg24-Jun-2020t-H-TS3Sangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2TZVP-1169.6416824; Eh
thumbnail.jpeg24-Jun-2020t-HemiacetalSangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2TZVP-1169.6801743; Eh
thumbnail.jpeg24-Jun-2020thb-E-PSangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-173.7680735; Eh
thumbnail.jpeg24-Jun-2020thb-E-SSangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-250.1753418; Eh
thumbnail.jpeg24-Jun-2020thb-IntSangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-171.8838156; Eh