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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-Feb-2019K_AdCNLledó, AgustíGaussian; 09; ES64L-G09RevE.01Single point StructureRPM6--
Login required28-Jul-2022KIE_RC_S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-4883.5405296; Eh
Login required28-Jul-2022KIE_RC_S2Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-4883.5243857; Eh
Login required28-Jul-2022KIE_TS_carb-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2SVP-3974.64865664; Eh
Login required28-Jul-2022KIE_ts_oxo_S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2SVP-4879.60256632; Eh
Login required13-May-2021kitelopez, ricardGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-
thumbnail.jpeg27-Sep-2021KO2m_freqD’Amore, LorenzoADF; Single pointBP86TZP; DZP-
thumbnail.jpeg27-Sep-2021KO2m_tddftD’Amore, LorenzoADF; Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg27-Sep-2021KO2mT_freqD’Amore, LorenzoADF; Single pointBP86TZP; DZP-
thumbnail.jpeg22-Jul-2017/L-N2H2/STEP_0 Freq_step0_H02_S12gAngelone, DavideADF; 2013; 01Single point MinimumDFTTZ2P-
thumbnail.jpeg22-Jul-2017/L-N2H2/STEP_0 Freq_step0_H04_S12gAngelone, DavideADF; 2013; 01Single point MinimumDFTTZ2P-
thumbnail.jpeg22-Jul-2017/L-N2H2/STEP_0 Freq_step0_H06_S12gAngelone, DavideADF; 2013; 01Single point TSDFTTZ2P-
thumbnail.jpeg22-Jul-2017/L-N2H2/STEP_0 SP_step0_H02_S12gAngelone, DavideADF; 2016Single pointDFTTZ2P-
thumbnail.jpeg22-Jul-2017/L-N2H2/STEP_0 SP_step0_H04_S12gAngelone, DavideADF; 2016Single pointDFTTZ2P-
thumbnail.jpeg22-Jul-2017/L-N2H2/STEP_0 SP_step0_H06_S12gAngelone, DavideADF; 2016Single pointDFTTZ2P-
thumbnail.jpeg22-Jul-2017/L-N2H2/STEP_1 Freq_step1_H04_S12gAngelone, DavideADF; 2013; 01Single point TSDFTTZ2P-
thumbnail.jpeg22-Jul-2017/L-N2H2/STEP_1 Freq_step1_H06_S12gAngelone, DavideADF; 2013; 01Single point TSDFTTZ2P-
thumbnail.jpeg22-Jul-2017/L-N2H2/STEP_1 Freq_step1_H08_S12gAngelone, DavideADF; 2013; 01Single point MinimumDFTTZ2P-
thumbnail.jpeg22-Jul-2017/L-N2H2/STEP_1 SP_step1_H04_S12gAngelone, DavideADF; 2016Single pointDFTTZ2P-
thumbnail.jpeg22-Jul-2017/L-N2H2/STEP_1 SP_step1_H06_S12gAngelone, DavideADF; 2016Single pointDFTTZ2P-