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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required25-Feb-2021/Mechanisms/Coverage_Path/2_H C_CovBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--170.72013979; eV
Login required25-Feb-2021/Mechanisms/Chemical_Path/6_H CH3NH3_regen_freqBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexFrequenciesDFT--194.46354797; eV
Login required25-Feb-2021/Mechanisms/Coverage_Path/1_H N_CovBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--170.72001618; eV
Login required25-Feb-2021/Mechanisms/Electrolyte_Path/1_H C_FreqBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexFrequenciesDFT--174.08828156; eV
Login required25-Feb-2021/Coverage_Analysis/OH 3_OH_fcc_freqBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexFrequenciesDFT--83.28585797; eV
Login required25-Feb-2021/Mechanisms/Chemical_Path/3_H CHNH2Brennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--178.29568957; eV
Login required25-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
Login required25-Feb-2021/Mechanisms/Chemical_Path/2_H CHNH_freqBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexFrequenciesDFT--173.67893304; eV
Login required25-Feb-2021/Adsorption/CN/C/CN- topBrennan, Kevinvasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complexGeometry optimizationDFT--69.84512759; eV
Login required25-Feb-2021/Mechanisms/Coverage_Path/5_H C_Cov_Regen_FreqBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexFrequenciesDFT--165.28276145; eV
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