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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-Oct-2023frq_ts_ts2-sc-dha_2_5_1237887_outSwart, MarcelADF; 2019; 304Single point4. 2. 1TZ2P-
thumbnail.jpeg20-Oct-2023frq_ts_ts2-sc-t-stilbene_2_3_1246937_outSwart, MarcelADF; 2019; 304Single point4. 2. 1TZ2P-
thumbnail.jpeg20-Oct-2023frq_ts_ts2-sc-t-stilbene_2_5_1238799_outSwart, MarcelADF; 2019; 304Single point4. 2. 1TZ2P-
Login required10-Apr-2024frq_wMartins, FredericoOrca; 5.0.4; RELEASESingle point MinimumDFTdef2-TZVP-2443.43902381; Eh
Login required1-Feb-2019gaussian01Lledó, AgustíGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYP--
thumbnail.jpeg28-Feb-2024GEOM01_StartingComplexmontilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUBP86DEF2SVP-2519.16433910; Eh
thumbnail.jpeg28-Feb-2024GEOM02_CMDmontilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUBP86DEF2SVP-2518.55689645; Eh
thumbnail.jpeg28-Feb-2024GEOM03_LigandExchange_Ni3montilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUBP86DEF2SVP-2837.88442483; Eh
thumbnail.jpeg28-Feb-2024GEOM04_TSRedEl_Ni3montilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUBP86DEF2SVP-2837.85669991; Eh
thumbnail.jpeg28-Feb-2024GEOM05_IRC_Ni3montilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUBP86DEF2SVP-2837.87790170; Eh
thumbnail.jpeg28-Feb-2024GEOM06_LigandExchange_Ni4montilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBP86DEF2SVP-2837.69275765; Eh
thumbnail.jpeg28-Feb-2024GEOM07_TSRedEl_Ni4montilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRBP86DEF2SVP-2837.66872423; Eh
thumbnail.jpeg28-Feb-2024GEOM08_IRC_Ni4montilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUBP86DEF2SVP-2837.70059445; Eh
thumbnail.jpeg28-Feb-2024GEOM09_Productmontilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBP86DEF2SVP-1196.84447154; Eh
thumbnail.jpeg28-Feb-2024GEOM10_Ferroceniummontilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUBP86DEF2SVP-1650.47017167; Eh
thumbnail.jpeg28-Feb-2024GEOM11_Ferrocenemontilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBP86DEF2SVP-1650.65660614; Eh
thumbnail.jpeg28-Feb-2024GEOM12_Base_CO3_2-montilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBP86DEF2SVP-263.794558750; Eh
thumbnail.jpeg28-Feb-2024GEOM13_Base_HCO3_1-montilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBP86DEF2SVP-264.352925428; Eh
thumbnail.jpeg28-Feb-2024GEOM14_Acetonitrilemontilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBP86DEF2SVP-132.663115605; Eh
thumbnail.jpeg28-Feb-2024GEOM15_Fluoroethoxidemontilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBP86DEF2SVP-451.920768245; Eh