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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-Feb-2021hrol_ncoChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--643.37385619; eV
thumbnail.jpeg22-Feb-2021clean_nch1oChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--643.40074911; eV
thumbnail.jpeg22-Feb-2021surface_hhChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--633.60490607; eV
thumbnail.jpeg22-Feb-2021surface_frq_hhChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--633.60601053; eV
thumbnail.jpeg22-Feb-2021clean_nch3Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--644.14003063; eV
thumbnail.jpeg22-Feb-2021clean_frq_nch1oChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--643.40093858; eV
thumbnail.jpeg22-Feb-2021surface_cleanChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--622.76256985; eV
thumbnail.jpeg22-Feb-2021clean_frq_nch3Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--644.15103360; eV
thumbnail.jpeg22-Feb-2021surface_frq_cleanChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--622.76256728; eV
thumbnail.jpeg22-Feb-2021clean_nch2Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--641.32236753; eV
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