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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-57

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 24
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2017C2H6-Pd(111)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---183.39841942; eV
thumbnail.jpeg1-Dec-2017CHCH2-Pd(111)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---175.25087195; eV
thumbnail.jpeg1-Dec-2017TS-HCCH2-C2H4-on-Pd(111)Shahrokhi, Masoudvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---174.59258717; eV
thumbnail.jpeg1-Dec-2017C2H5-Pd(111)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---183.04556141; eV
thumbnail.jpeg1-Dec-2017C2H4-Pd(111)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---175.56063660; eV
thumbnail.jpeg1-Dec-2017H2-Pd(111)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---150.14850874; eV
thumbnail.jpeg1-Dec-2017C4H4-Pd(111)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---334.96272933; eV
thumbnail.jpeg1-Dec-20172H-Pd(111)Shahrokhi, Masoudvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---151.03168724; eV
thumbnail.jpeg1-Dec-2017TS-C2H4-C2H5-on-Pd(111)Shahrokhi, Masoudvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---178.72137999; eV
thumbnail.jpeg1-Dec-2017C2H4-Pd3S((202)Shahrokhi, Masoudvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---271.59821954; eV
thumbnail.jpeg1-Dec-2017H2-Pd3S(202)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---246.87329105; eV
thumbnail.jpeg1-Dec-2017C2H5-Pd3S(202)Shahrokhi, Masoudvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---275.42469307; eV
thumbnail.jpeg1-Dec-2017C2H6-Pd3S(202)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---280.22213158; eV
thumbnail.jpeg1-Dec-2017CHCH2-Pd3S(202)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---271.13655746; eV
thumbnail.jpeg1-Dec-20172H-Pd3S(202)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---246.94334126; eV
thumbnail.jpeg1-Dec-2017CHCH3-Pd(111)Shahrokhi, Masoudvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---178.11425518; eV
thumbnail.jpeg1-Dec-2017TS-C2H5-C2H6-on-Pd(111)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---182.28663388; eV
thumbnail.jpeg1-Dec-2017TS-2-C2H2-C4H4-on-Pd(111)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---333.44393542; eV
thumbnail.jpeg1-Dec-2017Two-C2H2-Pd(111)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---335.08746366; eV
thumbnail.jpeg1-Dec-2017C2H2-Pd(111)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---175.08167454; eV
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 24
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