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Showing results 1879 to 1898 of 4070 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required3-Jan-2023IQ-Me_S1_MinBlancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBE; TD-FC6-311G(D,P)-1322.92531398; 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.jpeg5-Jul-2022isomerization_RC_CF3Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUM06LDEF2SVP-2706.84879694; Eh
thumbnail.jpeg5-Jul-2022isomerization_reactant_complex_HBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUM06LDEF2SVP-2370.10153266; Eh
thumbnail.jpeg5-Jul-2022isomerization_reactant_complex_OMeBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUM06LDEF2SVP-2484.53538139; Eh
thumbnail.jpeg5-Jul-2022isomerization_TS_CF3Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUM06LDEF2SVP-2706.81046987; Eh
thumbnail.jpeg5-Jul-2022isomerization_TS_HBesalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUM06LDEF2SVP-2370.06982102; Eh
thumbnail.jpeg5-Jul-2022isomerization_TS_OMeBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUM06LDEF2SVP-2484.50013958; 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.jpeg10-Feb-2019K_AdCNLledó, AgustíGaussian; 09; ES64L-G09RevE.01Single point StructureRPM6--
thumbnail.jpeg28-Jul-2022KIE_RC_S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-4883.5405296; Eh
thumbnail.jpeg28-Jul-2022KIE_RC_S2Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-4883.5243857; Eh
thumbnail.jpeg28-Jul-2022KIE_TS_carb-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2SVP-3974.64865664; Eh
thumbnail.jpeg28-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-
Showing results 1879 to 1898 of 4070 < previous   next >