1. Barcelona Supercomputing Center

Browsing by Author Prasad, Supreeth

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Showing results 21 to 40 of 141 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-Jun-2022enoneTSPrasad, SupreethGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPDEF2SVP-1630.75208872; Eh
thumbnail.jpeg5-Jun-2022enoneTS-IRCPrasad, SupreethGaussian; 16; ES64L-G16RevA.03Single point Structure-DEF2SVP-1630.60214010; Eh
thumbnail.jpeg5-Jun-2022enoneTS-IRC-PPrasad, SupreethGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-1630.79888704; Eh
thumbnail.jpeg5-Jun-2022enoneTS-IRC-P-tripletPrasad, SupreethGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPDEF2SVP-1630.77364373; Eh
thumbnail.jpeg5-Jun-2022enoneTS-IRC-RPrasad, SupreethGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-1630.82821154; Eh
thumbnail.jpeg5-Jun-2022enoneTS-IRC-R-tripletPrasad, SupreethGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPDEF2SVP-1630.78554740; Eh
thumbnail.jpeg5-Jun-2022enoneTS-IRC-tripletPrasad, SupreethGaussian; 16; ES64L-G16RevA.03Single point Structure-DEF2SVP-1630.56596300; Eh
thumbnail.jpeg5-Jun-2022enoneTS-tripletPrasad, SupreethGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUB3LYPDEF2SVP-1630.73723407; Eh
thumbnail.jpeg17-Jun-2022h2oPrasad, SupreethGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-76.3588893757; Eh
thumbnail.jpeg30-May-2022IM0Prasad, SupreethGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2SVP-1207.74237156; Eh
thumbnail.jpeg30-May-2022IM1Prasad, SupreethGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2SVP-1207.72645697; Eh
thumbnail.jpeg5-Jun-2022IM1Prasad, SupreethGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-1680.98541158; Eh
thumbnail.jpeg17-Jun-2022IM1Prasad, SupreethGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-2902.56323414; Eh
thumbnail.jpeg5-Jun-2022IM1-dashPrasad, SupreethGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-1664.74979753; Eh
thumbnail.jpeg5-Jun-2022IM1-dash-freqPrasad, SupreethGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2SVP-1664.74979753; Eh
thumbnail.jpeg30-May-2022IM10Prasad, SupreethGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2SVP-1096.63203448; Eh
thumbnail.jpeg30-May-2022IM2Prasad, SupreethGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2SVP-1207.74037676; Eh
thumbnail.jpeg5-Jun-2022IM2Prasad, SupreethGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-1452.09143775; Eh
thumbnail.jpeg17-Jun-2022IM2Prasad, SupreethGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-2673.99504605; Eh
thumbnail.jpeg5-Jun-2022IM2-dashPrasad, SupreethGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-1435.79022210; Eh
Showing results 21 to 40 of 141 < previous   next >