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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 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
Login required13-Jun-2022/Electronic_structure/DFs COF-Co_quartet_B3LYPOrtuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point MinimumUB3LYPDEF2TZVP DEF2SVP GEN-2528.85785082; Eh
Login required13-Jun-2022/Electronic_structure COF-Co_doublet_M06-LOrtuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point MinimumUM06LDEF2TZVP DEF2SVP GEN-2528.58873168; Eh
Login required1-Jul-2022/Ligands 1dOrtuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point MinimumRM062X6-31G** 6-31+G* GEN-915.855778020; Eh
Login required1-Jul-2022/Ligands 1aOrtuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point MinimumRM062X6-31G** 6-31+G* GEN-1084.25975238; Eh
Login required13-Jun-2022/Reaction_mechanism Transition_state_TS6Ortuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point MinimumUM06LDEF2TZVP DEF2SVP GEN-3136.53087938; Eh
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