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Showing results 17401 to 17420 of 25486 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required30-Jul-2020rol3_BrCH3-PtRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--654.88177754; eV
Login required30-Jul-2020rol3_CH2Br2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--653.38821781; eV
Login required30-Jul-2020rol3_freq_TS_addCH2Br2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--652.91197194; eV
Login required30-Jul-2020rol3_freq_TS_addH2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--662.16605075; eV
Login required30-Jul-2020rol3_freq_TS_BrCHRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--653.57958378; eV
Login required30-Jul-2020rol3_freq_TS_CH2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--653.05101474; eV
Login required30-Jul-2020rol3_freq_TS_CH3Br_formRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--653.84982500; eV
Login required30-Jul-2020rol3_freq_TS_HBrRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--661.81201707; eV
Login required30-Jul-2020rol3_pristineRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--626.77043332; eV
Login required30-Jul-2020rol3_PtRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--632.79091151; eV
Login required31-Jul-2020rol3_TS_addCH2Br2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--652.91508418; eV
Login required31-Jul-2020rol3_TS_addH2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--661.68809095; eV
Login required31-Jul-2020rol3_TS_BrCHRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--653.58119385; eV
Login required31-Jul-2020rol3_TS_CH3BrRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--653.82089727; eV
Login required31-Jul-2020rol3_TS_HBrRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--661.89395251; eV
thumbnail.jpeg14-Jul-2015rS1Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-31g*-118.377457733; Eh
thumbnail.jpeg14-Jul-2015rS2Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-31g*-157.661311439; Eh
thumbnail.jpeg14-Jul-2015rS3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-31g*-196.945815632; Eh
thumbnail.jpeg14-Jul-2015rS4Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-31g*-236.230272020; Eh
thumbnail.jpeg14-Jul-2015rS5_1aBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-31g*-196.946762922; Eh