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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required1-Feb-2017/C2v(4059)-C66 Sc2@C2v(4059)-C66H10Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-22.81547605; Eh
Login required1-Feb-2017/C2v(4348)-C66 C2v(4348)-C66F10Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-22.64191556; Eh
Login required15-Nov-2016C3-gasLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---768.98343454; eV
Login required15-Nov-2016C3-K-gasLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---769.24442377; eV
Login required27-Feb-2017C3-K-gas-freqLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexFrequencies---769.27509098; eV
Login required15-Nov-2016C3-K-solLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---775.67340493; eV
Login required27-Feb-2017C3-K-sol-freqLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexFrequencies---775.80580579; eV
Login required15-Nov-2016C3-solLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---775.56729847; eV
Login required27-Feb-2017C3-sol-freqLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexFrequencies---775.71223244; eV
thumbnail.jpeg11-Dec-2017C72ClMoreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-23.17910328; Eh
thumbnail.jpeg11-Dec-2017C72Cl2Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-23.28218781; Eh
thumbnail.jpeg11-Dec-2017C72Cl3Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-23.35778389; Eh
thumbnail.jpeg11-Dec-2017C72Cl4Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-23.45098724; Eh
1-Apr-2016Chapter 3 Supporting InformationSaureu, Sergi--------
1-Apr-2016Chapter 4 Supporting InformationSaureu, Sergi--------
1-Apr-2016Chapter 5 Supporting InformationSaureu, Sergi--------
thumbnail.jpeg5-Apr-2016/Chapter_3/B3LYP_STAR Fe(phen)3_LS_OPT_B3LYP_STARSaureu, SergiOrca; 3.0.1; RELEASEGeometry optimizationDFTdef2-TZVP; def2-TZVP/J-
thumbnail.jpeg5-Apr-2016/Chapter_3/PBE0 Fe(phen)3_2+_HS_COSMO_PBE0Saureu, SergiTURBOMOLE; 6.3Geometry optimizationU-DFTdef2-TZVP-2976.840105953; Eh
thumbnail.jpeg5-Apr-2016/Chapter_3/PBE0 Fe(phen)3_2+_HS_PBE0Saureu, SergiTURBOMOLE; 6.3Geometry optimizationU-DFTdef2-TZVP-2976.648840113; Eh
thumbnail.jpeg5-Apr-2016/Chapter_3/PBE0 Fe(phen)3_2+_IS_COSMO_PBE0Saureu, SergiTURBOMOLE; 6.3Geometry optimizationU-DFTdef2-TZVP-2976.817071189; Eh