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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-Jul-2017/L-N2Me2/STEP_5 Freq_step5i_M02_S12gAngelone, DavideADF; 2013; 01Single point TSDFTTZ2P-
thumbnail.jpeg30-Oct-2017M1_OrcaBorowski, TomaszOrca; 3.0.2; RELEASESingle pointDFTSV(P)-3892.11734351; Eh
thumbnail.jpeg30-Oct-2017M0_OrcaBorowski, TomaszOrca; 3.0.3; RELEASESingle pointDFTSV(P)-2862.45069923; Eh
thumbnail.jpeg9-Sep-2016Acetic_acidPhung, QuanMolcas; 8.0Geometry optimizationDFTANO-S-
thumbnail.jpeg22-Jul-2017/L-N2Me2/STEP_4_TS45 Freq_TS45e_M06_S12gAngelone, DavideADF; 2013; 01Single point TSDFTTZ2P-
thumbnail.jpeg22-Jul-2017/L-N2Me2/STEP_3_TS34 Freq_TS34_M06_S12gAngelone, DavideADF; 2013; 01Single point TSDFTTZ2P-
thumbnail.jpeg31-Jan-2019/OPBE tz2p_Fe_IInc2co_5Swart, MarcelADF; 2009; 01Single pointDFTTZ2P-55.02013031; eV
thumbnail.jpeg9-Sep-2016AcroleinPhung, QuanTURBOMOLE; 6.4Single point Excited stateDFTdef2-TZVP-191.8830116755; Eh
thumbnail.jpeg22-Jul-2017/L-N2Me2/STEP_4 Freq_step4_M02_S12gAngelone, DavideADF; 2014Single point MinimumDFTTZ2P-
thumbnail.jpeg22-Jul-2017Freq+Energy_O2(triplet)-reactant_S12gAngelone, DavideADF; 2016Single point Minimum QuildDFTTZ2P-
Results 1-10 of 320 (Search time: 0.0 seconds).