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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/b3lyp_6311dp TS2WPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311++G(D,P)-636.028559868; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Profiles/M062X/TS TS1WW_M062XPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062XCC-PVTZ-712.231357681; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/b3lyp/solution IminePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-483.158752526; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/dlpno/solution TS2Pérez-Soto, RaúlOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)cc-pVTZ; AutoAux-555.88299178; Eh
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