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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg25-Feb-2021/Coverage_Analysis H_Coverage_3x3Brennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--151.33538753; eV
thumbnail.jpeg25-Feb-2021/Mechanisms/Electrolyte_Path/1_H CBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--174.08833928; eV
thumbnail.jpeg25-Feb-2021/Mechanisms/Electrolyte_Path/1_H NBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--173.45220011; eV
thumbnail.jpeg25-Feb-2021/Mechanisms/Electrolyte_Path/2_H CBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--176.95912056; eV
thumbnail.jpeg25-Feb-2021/Mechanisms/Electrolyte_Path/2_H N_FreqBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexFrequenciesDFT--177.45090888; eV
thumbnail.jpeg14-Jun-2021/ORCA_calculations 94_fragmentHaack, AlexanderOrca; 4.2.1; RELEASEGeometry optimization MinimumDFTdef2-TZVPP-318.70044322; Eh
thumbnail.jpeg14-Jun-2021/ORCA_calculations NH2CNHaack, AlexanderOrca; 4.2.1; RELEASEGeometry optimization MinimumDFTdef2-TZVPP-148.76902768; Eh
thumbnail.jpeg14-Jun-2021/ORCA_calculations HNCNHHaack, AlexanderOrca; 4.2.1; RELEASEGeometry optimization MinimumDFTdef2-TZVPP-148.77112223; Eh
thumbnail.jpeg25-Feb-2021/Coverage_Analysis/O 1_OBrennan, Kevinvasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complexGeometry optimizationDFT--58.20410939; eV
thumbnail.jpeg25-Feb-2021/Coverage_Analysis/O 4_OBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--73.47687187; eV
Results 321-330 of 4288 (Search time: 0.002 seconds).