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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Jun-2021/initial_complexes Complex_4_H2Ortuño Maqueda, Manuel AngelGaussian; 09; AM64L-G09RevC.01Single point MinimumRM06SDD 6-31G(D) 6-31G(D,P) GEN-1968.07177083; Eh
Login required21-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
Login required21-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
Login required21-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
Login required21-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
Login required21-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
Login required13-Jun-2022/Reaction_mechanism/Other Transition_state_TS9Ortuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point MinimumUM06LDEF2TZVP DEF2SVP GEN-3136.50842257; Eh
Login required13-Jun-2022/Reaction_mechanism Intermediate_5Ortuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point MinimumUM06LDEF2TZVP DEF2SVP GEN-3136.52827057; Eh
Login required13-Jun-2022/Reaction_mechanism BoraneOrtuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point MinimumRM06LDEF2SVP GEN-411.513141102; Eh
Login required13-Jun-2022/Reaction_mechanism AlkeneOrtuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point MinimumRM06LDEF2SVP GEN-196.357144090; Eh
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