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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required1-Jul-2022/Ligands 1cOrtuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point MinimumRM062X6-31G** 6-31+G* GEN-1068.22440146; Eh
Login required1-Jul-2022THFOrtuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point MinimumRM062X6-31G** 6-31+G* GEN-232.354615349; Eh
thumbnail.jpeg8-Aug-2022val-TS-UROrtuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point MinimumRM06LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN-2221.15874570; Eh
thumbnail.jpeg21-Feb-2022/silane_reactivity TScOrtuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point MinimumUB3LYPSDD 6-31+G(D,P) 6-31G(D,P) GEN-1871.37847893; Eh
thumbnail.jpeg21-Feb-2022/silane_reactivity TSaOrtuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point MinimumUB3LYPSDD 6-31+G(D,P) 6-31G(D,P) GEN-1642.20206882; Eh
thumbnail.jpeg21-Feb-2022/silane_reactivity TSbOrtuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point MinimumUB3LYPSDD 6-31+G(D,P) 6-31G(D,P) GEN-1756.79159367; Eh
thumbnail.jpeg21-Feb-2022/silane_reactivity TSeOrtuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point MinimumUB3LYPSDD 6-31+G(D,P) 6-31G(D,P) GEN-1720.85851205; Eh
thumbnail.jpeg21-Feb-2022/silane_reactivity TSfOrtuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point MinimumUB3LYPSDD 6-31+G(D,P) 6-31G(D,P) GEN-1796.11762471; Eh
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