Browsing by Author Ortuño, Manuel

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg4-Dec-20191_LDA_dimerOrtuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-31G** 6-31+G* GEN-
thumbnail.jpeg27-Jun-20181ru-buteneOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-onlyFrequenciesPBE--4827.09898229; eV
thumbnail.jpeg27-Jun-20181ru-hydrideOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-onlyFrequenciesPBE--4760.10708060; eV
thumbnail.jpeg4-Dec-20192_LDA_monomerOrtuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-31G** 6-31+G* GEN-763.984114124; Eh
thumbnail.jpeg4-Dec-20193Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-31G** 6-31+G* GEN-1244.22211075; Eh
thumbnail.jpeg4-Dec-20193TS_(TS3)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-31G** 6-31+G* GEN-1244.15995673; Eh
thumbnail.jpeg4-Dec-20193TS_(TS3-4)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-31G** 6-31+G* GEN-1244.21090875; Eh
thumbnail.jpeg4-Dec-20194Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-31G** 6-31+G* GEN-1244.23781940; Eh
thumbnail.jpeg4-Dec-20194TS_(TS4-5)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-31G** 6-31+G* GEN-1244.21416492; Eh
thumbnail.jpeg4-Dec-20194TS_(TS4-6)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point TSRM062X6-31G** 6-31+G* GEN-1244.21554635; Eh
thumbnail.jpeg4-Dec-20195Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-31G** 6-31+G* GEN-1244.23780169; Eh
thumbnail.jpeg4-Dec-20195TS_(TS5-6)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-31G** 6-31+G* GEN-1244.22858649; Eh
thumbnail.jpeg4-Dec-20196Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-31G** 6-31+G* GEN-1244.28978604; Eh
thumbnail.jpeg4-Dec-20196TS_(TS6-9)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point TSRM062X6-31G** 6-31+G* GEN-1244.25955430; Eh
thumbnail.jpeg4-Dec-20197Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-31G** 6-31+G* GEN-1804.51167009; Eh
thumbnail.jpeg4-Dec-20197TS_(TS7-8)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-31G** 6-31+G* GEN-1804.50263203; Eh
thumbnail.jpeg4-Dec-20198Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-31G** 6-31+G* GEN-1804.51745090; Eh
thumbnail.jpeg4-Dec-20198TS_(TS8)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-31G** 6-31+G* GEN-1804.49846752; Eh
thumbnail.jpeg4-Dec-20199Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-31G** 6-31+G* GEN-1244.27269672; Eh
thumbnail.jpeg4-Dec-20199TS_(TS9)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-31G** 6-31+G* GEN-1244.25420623; Eh