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Showing results 193833 to 193852 of 197638 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Jan-2021ELaconsay, CroixGaussian; 09; ES64L-G09RevD.01Single point StructureRB3LYP6-31+G(D,P)-
thumbnail.jpeg8-Jun-2020e_B3LYPChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYPDEF2TZVPP DEF2TZVPP/FIT-2179.37060999; Eh
thumbnail.jpeg8-Jun-2020e_M06-LChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRM06LDEF2TZVPP DEF2TZVPP/FIT-2179.29908409; Eh
thumbnail.jpeg18-May-2021/ECLIPSED Cr(1,2,3,4,5,6,7-Me_ind)2_EC_lsNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point StructureUTPSShDEF2TZVP-2289.95611508; Eh
thumbnail.jpeg18-May-2021/ECLIPSED Cr(1,2,3-Me_ind)2_EC_lsNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP-1975.27537003; Eh
thumbnail.jpeg18-May-2021/ECLIPSED Cr(1,3-Me_ind)2_EC_lsNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point StructureUTPSShDEF2TZVP-1896.59746972; Eh
thumbnail.jpeg18-May-2021/ECLIPSED Cr(1-Me_ind)2_EC_lsNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point StructureUTPSShDEF2TZVP-1817.91976425; Eh
thumbnail.jpeg18-May-2021/ECLIPSED Cr(2,4,5,6,7-Me_ind)2_EC_lsNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point StructureUTPSShDEF2TZVP-2132.61983015; Eh
thumbnail.jpeg18-May-2021/ECLIPSED Cr(2,4,7-Me_ind)2_EC_lsNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP-1975.28091762; Eh
thumbnail.jpeg18-May-2021/ECLIPSED Cr(2-Me_ind)2_EC_lsNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point StructureUTPSShDEF2TZVP-1817.91961784; Eh
thumbnail.jpeg18-May-2021/ECLIPSED Cr(4,7-Me_ind)2_EC_lsNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point StructureUTPSShDEF2TZVP-1896.60300885; Eh
thumbnail.jpeg18-May-2021/ECLIPSED Cr(5,6-Me_ind)2_EC_lsNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point StructureUTPSShDEF2TZVP-1896.59486275; Eh
thumbnail.jpeg18-May-2021/ECLIPSED Cr(6-Me_ind)2_EC_lsNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP-1817.91855069; Eh
thumbnail.jpeg18-May-2021/ECLIPSED Cr(7-Me_ind)2_EC_lsNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point StructureUTPSShDEF2TZVP-1817.92252811; Eh
thumbnail.jpeg18-May-2021/ECLIPSED Cr(ind)2_EC_lsNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point StructureUTPSShDEF2TZVP-1739.24184575; Eh
thumbnail.jpeg20-Jan-2021Ellagic_acidSemenov, ValentinGaussian; 09; IA32W-G09RevA.02Geometry optimization MinimumRM062XCC-PVQZ AUG-CC-PVQZ GEN-1139.05123549; Eh
29-Sep-2020/_Energies Energiesvon Wolff, Niklas--------
thumbnail.jpeg10-Aug-2020Eo-Ru2_N-AlCo3-ls-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7508.26945532; Eh
thumbnail.jpeg10-Aug-2020Eo-Ru3_N-AlCo3-ls-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7508.13669631; Eh
thumbnail.jpeg10-Aug-2020Eooh_Ru2_N-Al-b3lyp-ls-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7584.04366763; Eh