1. Barcelona Supercomputing Center

Browsing by Author Phung, Quan

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg25-Sep-20232a-optPhung, QuanOrca; 5.0.4; RELEASEGeometry optimizationDFTDEF2-SVP; def2-TZVP-10444.13735624; Eh
thumbnail.jpeg25-Sep-20232a-tddftPhung, QuanOrca; 5.0.4; RELEASESingle point-SARC-ZORA-TZVP-185693.12060938; Eh
thumbnail.jpeg25-Sep-20232b-optPhung, QuanOrca; 5.0.4; RELEASEGeometry optimizationDFTDEF2-SVP; def2-TZVP-12274.23892767; Eh
thumbnail.jpeg25-Sep-20232b-tddftPhung, QuanOrca; 5.0.4; RELEASESingle point-SARC-ZORA-TZVP-187524.91081470; Eh
thumbnail.jpeg25-Sep-20232c-optPhung, QuanOrca; 5.0.4; RELEASEGeometry optimizationDFTDEF2-SVP; def2-TZVP-12030.20470998; Eh
thumbnail.jpeg25-Sep-20232c-tddftPhung, QuanOrca; 5.0.4; RELEASESingle point-SARC-ZORA-TZVP-187278.70070548; Eh
Login required8-Jan-2024cisPhung, QuanGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUB3LYPDEF2SVP-2466.45241788; Eh
Login required8-Jan-2024cis-tzPhung, QuanGaussian; 16; ES64L-G16RevC.02Single point StructureUB3LYPDEF2TZVP-2468.6198806; Eh
Login required8-Jan-2024cisaPhung, QuanGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUB3LYPDEF2SVP-2466.46094546; Eh
Login required8-Jan-2024cisa-cisbPhung, QuanGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUB3LYPDEF2SVP-2466.45579599; Eh
Login required8-Jan-2024cisa-cisb-tzPhung, QuanGaussian; 16; ES64L-G16RevC.02Single point StructureUB3LYPDEF2TZVP-2468.6235367; Eh
Login required8-Jan-2024cisa-tzPhung, QuanGaussian; 16; ES64L-G16RevC.02Single point StructureUB3LYPDEF2TZVP-2468.6286784; Eh
Login required8-Jan-2024cisbPhung, QuanGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUB3LYPDEF2SVP-2466.45679466; Eh
Login required8-Jan-2024cisb-ciscPhung, QuanGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUB3LYPDEF2SVP-2466.45181550; Eh
Login required8-Jan-2024cisb-cisc-tzPhung, QuanGaussian; 16; ES64L-G16RevC.02Single point StructureUB3LYPDEF2TZVP-2468.6196978; Eh
Login required8-Jan-2024cisb-tzPhung, QuanGaussian; 16; ES64L-G16RevC.02Single point StructureUB3LYPDEF2TZVP-2468.6244882; Eh
Login required8-Jan-2024ciscPhung, QuanGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUB3LYPDEF2SVP-2466.45302054; Eh
Login required8-Jan-2024cisc-cisdPhung, QuanGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUB3LYPDEF2SVP-2466.45195323; Eh
Login required8-Jan-2024cisc-cisd-tzPhung, QuanGaussian; 16; ES64L-G16RevC.02Single point StructureUB3LYPDEF2TZVP-2468.619555; Eh
Login required8-Jan-2024cisc-tzPhung, QuanGaussian; 16; ES64L-G16RevC.02Single point StructureUB3LYPDEF2TZVP-2468.6204448; Eh
Showing results 1 to 20 of 50  next >