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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 44
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg27-Oct-2017/DFT/Methanol 3Bandeira, NunoADF; 2016Geometry optimization MinimumDFTTZP; DZP-23.72240129; Eh
thumbnail.jpeg27-Oct-2017/DFT/Methanol 3_2_1Bandeira, NunoADF; 2016Geometry optimization MinimumDFTTZP; DZP-23.71919655; Eh
thumbnail.jpeg27-Oct-2017/DFT/Methanol TS3_1Bandeira, NunoADF; 2016TSDFTTZP; DZP-23.68372069; Eh
thumbnail.jpeg27-Oct-2017/DFT/Water 3_4_2Bandeira, NunoADF; 2016Geometry optimization MinimumDFTTZP; DZP-23.01897271; Eh
thumbnail.jpeg27-Oct-2017/DFT/Water TS3_3_1Bandeira, NunoADF; 2016TSDFTTZP; DZP-46.26625739; Eh
thumbnail.jpeg27-Oct-2017/DFT/Water 3_2_2_Bandeira, NunoADF; 2016Single pointDFTTZP; DZP-
thumbnail.jpeg27-Oct-2017/DFT/Water 3_2_2Bandeira, NunoADF; 2016Geometry optimization MinimumDFTTZP; DZP-46.27586050; Eh
thumbnail.jpeg27-Oct-2017/DFT/Water 3_2_1Bandeira, NunoADF; 2016Geometry optimization MinimumDFTTZP; DZP-23.12908050; Eh
thumbnail.jpeg27-Oct-2017/DFT/Water TS3_1Bandeira, NunoADF; 2016TSDFTTZP; DZP-23.09350798; Eh
thumbnail.jpeg27-Oct-2017/DFT/Water 3_4_1Bandeira, NunoADF; 2016Geometry optimization TSDFTTZP; DZP-46.29931999; Eh
thumbnail.jpeg27-Oct-2017/DFT/Water 3Bandeira, NunoADF; 2016Geometry optimization TSDFTTZP; DZP-23.12912893; Eh
thumbnail.jpeg27-Oct-2017/DFT/Pathway_3 TS3_3_1Bandeira, NunoADF; 2016TSDFTTZP; DZP-46.63839251; Eh
thumbnail.jpeg27-Oct-2017/DFT/Pathway_3 3_2_2_broken_symmetryBandeira, NunoADF; 2016Single pointDFTTZP; DZP-
thumbnail.jpeg27-Oct-2017/DFT/Pathway_3 3_2_2_tripletBandeira, NunoADF; 2016Geometry optimization MinimumDFTTZP; DZP-46.65329050; Eh
thumbnail.jpeg27-Oct-2017/DFT/Pathway_3 TS3_1Bandeira, NunoADF; 2016TSDFTTZP; DZP-23.29046358; Eh
thumbnail.jpeg27-Oct-2017/DFT/Pathway_3 TS3_3_2Bandeira, NunoADF; 2016Single point TSDFTTZP; DZP-
thumbnail.jpeg27-Oct-2017/DFT/Pathway_3 TS3_3_4Bandeira, NunoADF; 2016TSDFTTZP; DZP-23.43900619; Eh
thumbnail.jpeg27-Oct-2017/DFT/Pathway_3 3_2_1Bandeira, NunoADF; 2016Geometry optimization TSDFTTZP; DZP-23.31370121; Eh
thumbnail.jpeg27-Oct-2017/DFT/Pathway_3 3_3_3Bandeira, NunoADF; 2016Geometry optimization MinimumDFTTZP; DZP-23.44427102; Eh
thumbnail.jpeg27-Oct-2017/DFT/Pathway_3 3_3_3_plus_productBandeira, NunoADF; 2016Geometry optimization TSDFTTZP; DZP-46.67774979; Eh
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 44
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