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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Sep-2016Acetic_acidPhung, QuanMolcas; 8.0Geometry optimizationDFTANO-S-
thumbnail.jpeg9-Sep-2016quan1Gaggioli, Carlo AlbertoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--499.814153210; Eh
thumbnail.jpeg9-Sep-2016testMilocco, FrancescaADF; 2009; 01Single point NMRDFT--
thumbnail.jpeg9-Sep-2016FeOH2Phung, QuanMolcas; 8.0Geometry optimization IncompleteCASSCF; CASPT2ANO-L-
thumbnail.jpeg9-Sep-2016verdazylOtten, EdwinTURBOMOLE; 6.4Geometry optimizationU-DFTdef2-TZVP-
thumbnail.jpeg9-Sep-2016CCOtten, EdwinGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--499.599892121; Eh
thumbnail.jpeg9-Sep-2016aceticOtten, EdwinMolcas; 8.0Geometry optimizationDFTANO-S-
thumbnail.jpeg9-Sep-2016AcroleinPhung, QuanTURBOMOLE; 6.4Single point Excited stateDFTdef2-TZVP-191.8830116755; Eh
thumbnail.jpeg22-Jul-2017Freq+Energy_O2(triplet)-reactant_S12gAngelone, DavideADF; 2016Single point Minimum QuildDFTTZ2P-
thumbnail.jpeg22-Jul-2017SP_extradiol-product_S12gAngelone, DavideADF; 2016Single pointDFTTZ2P-
thumbnail.jpeg22-Jul-2017SP_intradiol-product_S12gAngelone, DavideADF; 2016Single pointDFTTZ2P-
thumbnail.jpeg22-Jul-2017Freq_extradiol-product_S12gAngelone, DavideADF; 2013; 01Single point TSDFTTZ2P-
thumbnail.jpeg22-Jul-2017Freq_intradiol-product_S12gAngelone, DavideADF; 2013; 01Single point TSDFTTZ2P-
thumbnail.jpeg22-Jul-2017/L-N2Me2/STEP_4 Freq_step4_M02_S12gAngelone, DavideADF; 2014Single point MinimumDFTTZ2P-
thumbnail.jpeg22-Jul-2017/L-N2Me2/STEP_4 Freq_step4_M06_S12gAngelone, Davide-Single point TSDFTTZ2P-
thumbnail.jpeg22-Jul-2017/L-N2Me2/STEP_4 Freq_step4_M04_S12gAngelone, DavideADF; 2014Single point MinimumDFTTZ2P-
thumbnail.jpeg22-Jul-2017/L-N2Me2/STEP_4 SP_step4_M02_S12gAngelone, DavideADF; 2016Single pointDFTTZ2P-
thumbnail.jpeg22-Jul-2017/L-N2Me2/STEP_4 SP_step4_M06_S12gAngelone, DavideADF; 2016Single pointDFTTZ2P-
thumbnail.jpeg22-Jul-2017/L-N2Me2/STEP_4 SP_step4_M04_S12gAngelone, DavideADF; 2016Single pointDFTTZ2P-
thumbnail.jpeg22-Jul-2017/L-N2Me2/STEP_5 SP_step5i_M04_S12gAngelone, DavideADF; 2016Single pointDFTTZ2P-