Browsing by Subject Bond energy

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg7-Feb-2018/B3LYP/LaPr/Exp/Mixing MixingGonzález Fabra, JoanADF; 2017Single pointDFTTZP-
thumbnail.jpeg7-Feb-2018/B3LYP/LaPr/Inv InvGonzález Fabra, JoanADF; 2017Single pointDFTTZP-
thumbnail.jpeg7-Feb-2018/B3LYP/LaPr/Inv/FAIL FAILGonzález Fabra, JoanADF; 2017Single pointDFTTZP-
thumbnail.jpeg7-Feb-2018/B3LYP/LaPr_NoLigands/Exp/Restart RestartGonzález Fabra, JoanADF; 2017Single pointDFTTZP-
thumbnail.jpeg7-Feb-2018/B3LYP/LaPr_NoLigands/Inv InvGonzález Fabra, JoanADF; 2017Single pointDFTTZP-
thumbnail.jpeg7-Feb-2018/B3LYP/LaPr_NoLigands/Inv/FAIL FAILGonzález Fabra, JoanADF; 2017Single pointDFTTZP-
thumbnail.jpeg7-Feb-2018/B3LYP/PrGd/Exp/FAIL FAILGonzález Fabra, JoanADF; 2017Single pointDFTTZP-
thumbnail.jpeg7-Feb-2018/B3LYP/PrGd/Exp/Mixing MixingGonzález Fabra, JoanADF; 2017Single pointDFTTZP-
thumbnail.jpeg7-Feb-2018/B3LYP/PrGd/Exp/Mod_Conv Mod_ConvGonzález Fabra, JoanADF; 2017Single pointDFTTZP-
thumbnail.jpeg7-Feb-2018/B3LYP/PrGd/Inv InvGonzález Fabra, JoanADF; 2017Single pointDFTTZP-
thumbnail.jpeg7-Feb-2018/B3LYP/PrGd_NoLigands/Exp ExpGonzález Fabra, JoanADF; 2017Single pointDFTTZP-
thumbnail.jpeg7-Feb-2018/B3LYP/PrGd_NoLigands/Inv InvGonzález Fabra, JoanADF; 2017Single pointDFTTZP-
thumbnail.jpeg7-Feb-2018/B3LYP/PrLu/Exp ExpGonzález Fabra, JoanADF; 2017Single pointDFTTZP-
thumbnail.jpeg7-Feb-2018/B3LYP/PrLu/Exp/FAIL FAILGonzález Fabra, JoanADF; 2017Single pointDFTTZP-
thumbnail.jpeg7-Feb-2018/B3LYP/PrLu/Inv/Restart RestartGonzález Fabra, JoanADF; 2017Single pointDFTTZP-
thumbnail.jpeg7-Feb-2018/B3LYP/PrLu_NoLigands/Exp ExpGonzález Fabra, JoanADF; 2017Single pointDFTTZP-
thumbnail.jpeg7-Feb-2018/B3LYP/PrLu_NoLigands/Inv InvGonzález Fabra, JoanADF; 2017Single pointDFTTZP-
thumbnail.jpeg7-Feb-2018/BP_Opt/LaPr/Exp ExpGonzález Fabra, JoanADF; 2017Geometry optimizationDFTTZP-
thumbnail.jpeg7-Feb-2018/BP_Opt/LaPr/Inv InvGonzález Fabra, JoanADF; 2017Geometry optimizationDFTTZP-
thumbnail.jpeg7-Feb-2018/BP_Opt/LaPr_NoLigands/Exp ExpGonzález Fabra, JoanADF; 2017Geometry optimizationDFTTZP-