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Showing results 1 to 20 of 223  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Jun-2025/CHCl3/ActiveCatalyst/CHCl3 CHCl3Nelson, DavidGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06L6-311G(D,P) GENECP-1419.29793081; Eh
thumbnail.jpeg23-Jun-2025/CHCl3/ActiveCatalyst/CHCl3 CHCl3_spNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRM06LDEF2QZVP-1419.3759808; Eh
thumbnail.jpeg23-Jun-2025/CHCl3/ActiveCatalyst/H2 H2_sp_CHCl3Nelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRM06LDEF2QZVP-1.1733227; Eh
thumbnail.jpeg23-Jun-2025/CHCl3/ActiveCatalyst/IrH2CHCl32IMesPPh3 IrH2CHCl32IMesPPh3Nelson, DavidGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06L6-311G(D,P) SDD GENECP-4904.83793069; Eh
thumbnail.jpeg23-Jun-2025/CHCl3/ActiveCatalyst/IrH2CHCl32IMesPPh3 IrH2CHCl32IMesPPh3_spNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRM06LDEF2QZVP-4905.3708729; Eh
thumbnail.jpeg23-Jun-2025/CHCl3/ActiveCatalyst/IrH2CHCl3H2IMesPPh3 IrH2CHCl3H2IMesPPh3Nelson, DavidGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06L6-311G(D,P) SDD GENECP-3486.71066277; Eh
thumbnail.jpeg23-Jun-2025/CHCl3/ActiveCatalyst/IrH2CHCl3H2IMesPPh3 IrH2CHCl3H2IMesPPh3_spNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRM06LDEF2QZVP-3487.1826811; Eh
thumbnail.jpeg23-Jun-2025/CHCl3/ActiveCatalyst/IrH2CHCl3IMesPPh3 IrH2CHCl3IMesPPh3Nelson, DavidGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06L6-311G(D,P) SDD GENECP-3485.52031224; Eh
thumbnail.jpeg23-Jun-2025/CHCl3/ActiveCatalyst/IrH2CHCl3IMesPPh3 IrH2CHCl3IMesPPh3_spNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRM06LDEF2QZVP-3485.9980675; Eh
thumbnail.jpeg23-Jun-2025/CHCl3/ActiveCatalyst/IrH2CHCl3IMesPPh3/IrH2CHCl3IMesPPh3_higher_E IrH2CHCl3IMesPPh3Nelson, DavidGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06L6-311G(D,P) SDD GENECP-3485.51862329; Eh
thumbnail.jpeg23-Jun-2025/CHCl3/ActiveCatalyst/IrH2CHCl3IMesPPh3/IrH2CHCl3IMesPPh3_higher_E IrH2CHCl3IMesPPh3_spNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRM06LDEF2QZVP-3485.9964141; Eh
thumbnail.jpeg23-Jun-2025/CHCl3/PhAc PhAc_sp_CHCl3Nelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRM06LDEF2QZVP-385.0238028; Eh
thumbnail.jpeg23-Jun-2025/CHCl3/PhAc/IrH2CHCl3PhAcIMesPPh3 IrH2CHCl3PhAcIMesPPh3Nelson, DavidGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06L6-311G(D,P) SDD GENECP-3870.50268504; Eh
thumbnail.jpeg23-Jun-2025/CHCl3/PhAc/IrH2CHCl3PhAcIMesPPh3 IrH2CHCl3PhAcIMesPPh3_spNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRM06LDEF2QZVP-3871.0435505; Eh
thumbnail.jpeg23-Jun-2025/CHCl3/PhAc/IrH2PhAc2IMesPPh3 IrH2PhAc2IMesPPh3_spNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRM06LDEF2QZVP-2836.7091558; Eh
thumbnail.jpeg23-Jun-2025/CHCl3/PhAc/IrH2PhAcIMesPPh3 IrH2PhAcIMesPPh3_spNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRM06LDEF2QZVP-2451.6624311; Eh
thumbnail.jpeg23-Jun-2025/CHCl3/PhAc/IrH2PhAcIMesPPh3_CHTS IrH2PhAcIMesPPh3_CHTS_spNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRM06LDEF2QZVP-2451.6227335; Eh
thumbnail.jpeg23-Jun-2025/CHCl3/PhAc/IrH2PhAcIMesPPh3_rotTS IrH2PhAcIMesPPh3_rotTS_spNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRM06LDEF2QZVP-2451.6486613; Eh
thumbnail.jpeg23-Jun-2025/CHCl3/PhAc/IrH2PhAcIMesPPh3_rotTS IrH2PhAcIMesPPh3_rotTS_sp_OLDNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRM06LDEF2QZVP-2451.648829; Eh
thumbnail.jpeg23-Jun-2025/CHCl3/PhAc/IrHH2PhAcIMesPPh3 IrHH2PhAcIMesPPh3_spNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRM06LDEF2QZVP-2451.6507977; Eh
Showing results 1 to 20 of 223  next >