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Showing results 1 to 20 of 252  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg15-Dec-2021IId_pytacnBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYP6-31G(D)-2257.7233877; Eh
thumbnail.jpeg15-Dec-2021IIId_mecpBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYP6-31G(D)-2488.8132836; Eh
thumbnail.jpeg15-Dec-2021IIId_pytacnBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYP6-31G(D)-2257.7312427; Eh
thumbnail.jpeg15-Dec-2021IIq_mecpBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYP6-31G(D)-2488.8308333; Eh
thumbnail.jpeg15-Dec-2021Iq_mecpBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYP6-31G(D)-2488.8430956; Eh
thumbnail.jpeg15-Dec-2021Iq_pytacnBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYP6-31G(D)-2257.7648946; Eh
thumbnail.jpeg15-Dec-2021IV_d_mecpBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYP6-31G(D)-2488.838672; Eh
thumbnail.jpeg15-Dec-2021IV_sext_pytacnBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYP6-31G(D)-2257.7565323; Eh
thumbnail.jpeg23-Nov-2024/N2Py2B frq_feiii-o_1_2Swart, MarcelADF; 2019; 304Single point4. 2. 1TZ2P-
thumbnail.jpeg23-Nov-2024/N2Py2B frq_feiii-o_1_4Swart, MarcelADF; 2019; 304Single point4. 2. 1TZ2P-
thumbnail.jpeg23-Nov-2024/N2Py2B frq_feiii-o_1_6Swart, MarcelADF; 2019; 304Single point4. 2. 1TZ2P-
thumbnail.jpeg23-Nov-2024/N2Py2B frq_feiii-oh_2_2Swart, MarcelADF; 2019; 304Single point4. 2. 1TZ2P-
thumbnail.jpeg23-Nov-2024/N2Py2B frq_feiii-oh_2_4Swart, MarcelADF; 2019; 304Single point4. 2. 1TZ2P-
thumbnail.jpeg23-Nov-2024/N2Py2B frq_feiii-oh_2_6Swart, MarcelADF; 2019; 304Single point4. 2. 1TZ2P-
thumbnail.jpeg23-Nov-2024/N2Py2B frq_feiv-o_2_1Swart, MarcelADF; 2019; 304Single point4. 2. 1TZ2P-
thumbnail.jpeg23-Nov-2024/N2Py2B frq_feiv-o_2_3Swart, MarcelADF; 2019; 304Single point4. 2. 1TZ2P-
thumbnail.jpeg23-Nov-2024/N2Py2B frq_feiv-o_2_5Swart, MarcelADF; 2019; 304Single point4. 2. 1TZ2P-
thumbnail.jpeg23-Nov-2024/N2Py2B frq_feiv-oh_3_1Swart, MarcelADF; 2019; 304Single point4. 2. 1TZ2P-
thumbnail.jpeg23-Nov-2024/N2Py2B frq_feiv-oh_3_3Swart, MarcelADF; 2019; 304Single point4. 2. 1TZ2P-
thumbnail.jpeg23-Nov-2024/N2Py2B frq_feiv-oh_3_5Swart, MarcelADF; 2019; 304Single point4. 2. 1TZ2P-