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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-70

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 70
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-May-2018C4-noCOOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--1094.46817352; eV
thumbnail.jpeg17-May-2018C11Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexFrequenciesPBE--1055.38393078; eV
thumbnail.jpeg17-May-2018TS-C10Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexFrequenciesPBE--1053.99903907; eV
thumbnail.jpeg17-May-2018C10Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexFrequenciesPBE--1054.58921960; eV
thumbnail.jpeg17-May-2018TS-C4Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--1110.29598550; eV
thumbnail.jpeg17-May-2018TS-C3Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--1109.65516875; eV
thumbnail.jpeg17-May-2018DPEPhosMePh2Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimizationPBE--340.14318964; eV
thumbnail.jpeg17-May-2018D1Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexGeometry optimizationPBE--1086.25457171; eV
thumbnail.jpeg17-May-2018EOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexGeometry optimizationPBE--1087.10750893; eV
thumbnail.jpeg17-May-2018C9Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--1110.76640903; eV
thumbnail.jpeg17-May-2018DOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexGeometry optimizationPBE--1087.10750893; eV
thumbnail.jpeg17-May-2018E1Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexGeometry optimizationPBE--1086.25457171; eV
thumbnail.jpeg27-Mar-2018PPh3Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimizationPBE--222.65440578; eV
thumbnail.jpeg27-Mar-2018C-PPh3Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexGeometry optimizationPBE--729.09563407; eV
thumbnail.jpeg26-Mar-2018C-4x4-1POrtuño, Manuelvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimizationPBE--561.10756071; eV
thumbnail.jpeg26-Mar-2018C-5x5-1POrtuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--743.13122508; eV
thumbnail.jpeg26-Mar-2018PPhMe2Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimizationPBE--118.16671015; eV
thumbnail.jpeg26-Mar-2018C-PMe3Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--571.02690655; eV
thumbnail.jpeg26-Mar-2018C-1PPhMe2Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--624.41896387; eV
thumbnail.jpeg26-Mar-2018AOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--502.71135114; eV
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 70
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