diff --git a/benzene.nb b/benzene.nb index 61f7f89..c7c7afd 100644 --- a/benzene.nb +++ b/benzene.nb @@ -10,10 +10,10 @@ NotebookFileLineBreakTest NotebookFileLineBreakTest NotebookDataPosition[ 158, 7] -NotebookDataLength[ 471035, 8924] -NotebookOptionsPosition[ 469108, 8884] -NotebookOutlinePosition[ 469501, 8900] -CellTagsIndexPosition[ 469458, 8897] +NotebookDataLength[ 472453, 8946] +NotebookOptionsPosition[ 470526, 8906] +NotebookOutlinePosition[ 470919, 8922] +CellTagsIndexPosition[ 470876, 8919] WindowFrame->Normal*) (* Beginning of Notebook Content *) @@ -72,7 +72,7 @@ Cell[BoxData[{ 3.807025314769651*^9}, {3.8070254940806017`*^9, 3.807025494241976*^9}, { 3.80702577364151*^9, 3.807025793957727*^9}, {3.807029968143608*^9, 3.807029969788039*^9}}, - CellLabel->"In[7]:=",ExpressionUUID->"88b83480-ff85-479c-9bd5-86e50cd48da6"], + CellLabel->"In[38]:=",ExpressionUUID->"88b83480-ff85-479c-9bd5-86e50cd48da6"], Cell[CellGroupData[{ @@ -271,17 +271,17 @@ Cell[BoxData[{ 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$-231.519\,122$ & $-231.567\,419(240)$ & $-231.567\,069(238)$ \\ \end{tabular} \end{ruledtabular} \end{table*} diff --git a/benzene_noS2.dat b/benzene_noS2.dat index 41a74f0..39df862 100644 --- a/benzene_noS2.dat +++ b/benzene_noS2.dat @@ -21,3 +21,4 @@ 5242880 -231.45015608 -231.55754133 0.00053356 -231.55555800 0.00052371 10485760 -231.46192749 -231.55939032 0.00048147 -231.55779568 0.00047359 20971520 -231.47401920 -231.56131493 0.00043027 -231.56006331 0.00042410 + 41943040 -231.48797815 -231.56452866 0.00038159 -231.56359255 0.00037692