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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required1-Feb-2019gaussian01Lledó, AgustíGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYP--
thumbnail.jpeg6-Apr-2023/fia sime3_1_1Martins, FredericoOrca; 5.0.2; RELEASEGeometry optimizationDFTdef2-TZVP-409.10802482; Eh
thumbnail.jpeg6-Apr-2023/fia frq_bcl3Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-1405.75535233; Eh
thumbnail.jpeg6-Apr-2023/fia bcl3Martins, FredericoOrca; 5.0.2; RELEASEGeometry optimizationDFTdef2-TZVP-1405.75515696; Eh
thumbnail.jpeg6-Apr-2023/fia bh3Martins, FredericoOrca; 5.0.2; RELEASEGeometry optimizationDFTdef2-TZVP-26.43024062; Eh
thumbnail.jpeg6-Apr-2023/fia frq_bc6f5Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-2209.25574449; Eh
thumbnail.jpeg6-Apr-2023/fia frq_bph3Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-720.06163616; Eh
thumbnail.jpeg6-Apr-2023/fia frq_bsh3Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-1221.50031857; Eh
thumbnail.jpeg6-Apr-2023/fia frq_boh3Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-252.61731477; Eh
thumbnail.jpeg6-Apr-2023/fia frq_bbr3Martins, FredericoOrca; 5.0.2; RELEASESingle point MinimumDFTdef2-TZVP-7748.25296179; Eh
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