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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-May-2019/FePO4 5_EaOC_Cl_H-Clstrip_FinalScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationDFT--1254.87941950; eV
thumbnail.jpeg20-May-2019/FePO4 4_EaOC_Cl_Clstrip_FinalScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationDFT--1248.47654672; eV
thumbnail.jpeg20-May-2019/FePO4 10_EeOC_Cl-Clstrip_InitialScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationDFT--1254.08133715; eV
thumbnail.jpeg7-Oct-2019LiBr(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexGeometry optimizationDFT--113.31674732; eV
thumbnail.jpeg7-Oct-2019AgCl(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexGeometry optimizationDFT--60.85230578; eV
thumbnail.jpeg10-Sep-2019Nd(eta2-O2)(H2O)(NO3)2Bandeira, NunoOrca; 4.0.1.2; RELEASEGeometry optimizationRI-MP2; mp2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10593.84297704; Eh
thumbnail.jpeg10-Sep-2019trans_NdO(OH)2(NO3)2Bandeira, NunoOrca; 4.0.1.2; RELEASEGeometry optimizationRI-MP2; mp2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10593.78208090; Eh
thumbnail.jpeg10-Sep-2019cis_NdO(OH)2(NO3)2Bandeira, NunoOrca; 4.0.1.2; RELEASEGeometry optimizationRI-MP2; mp2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10593.75203877; Eh
thumbnail.jpeg10-Sep-2019PrO2(NO3)2_Bandeira, NunoOrca; 4.0.0.2; RELEASEGeometry optimizationRI-MP2; UHF; mp2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10117.50597065; Eh
thumbnail.jpeg10-Sep-2019Pr(eta2-O2)(NO3)2_Bandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP-10117.52082496; Eh
Results 291-300 of 383 (Search time: 0.021 seconds).