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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-Feb-2020CO_on_Pb_111Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--147.78954059; eV
thumbnail.jpeg24-Jul-2020Mo7O24_0H_PBE0Petrus, EnricADF; 2019FrequenciesPBE0 == Not Default ==TZP-
thumbnail.jpeg24-Jul-2020Mo6O20_0H_PBE0Petrus, EnricADF; 2019FrequenciesPBE0 == Not Default ==TZP-
thumbnail.jpeg24-Jul-2020Mo7O23_0H_PBE0Petrus, EnricADF; 2019FrequenciesPBE0 == Not Default ==TZP-
thumbnail.jpeg24-Jul-2020Mo5O17_0H_PBE0Petrus, EnricADF; 2019FrequenciesPBE0 == Not Default ==TZP-
thumbnail.jpeg24-Jul-2020Mo5O16_0H_PBE0Petrus, EnricADF; 2019FrequenciesPBE0 == Not Default ==TZP-
thumbnail.jpeg24-Jan-2020/opt_freq/Ru/H hcpGarcia, Sergio Pablovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--297.99539933; eV
thumbnail.jpeg24-Jan-2020/ts/Ag R6Garcia, Sergio Pablovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--106.78206388; eV
thumbnail.jpeg15-Mar-2021/water_oxidation_intermediates/011/pristine 2bNikačević, Pavlevasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexFrequenciesDFT--1092.62951842; eV
thumbnail.jpeg15-Mar-2021/water_oxidation_intermediates/011/pristine 1Nikačević, Pavlevasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexFrequenciesDFT--1098.02194590; eV
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