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lines changed Original file line number Diff line number Diff line change @@ -155,7 +155,8 @@ phenylethyne 76.4715163774 78.5167532017 27.6026882416 35.7970562435 42.38012605
1551552-methyl-2-butene -9.62707639392 80.7049589364 25.6213040787 31.9077083205 37.6805475292 42.8892627234 51.5344067966 57.9279553052 68.1497306348 0.0 0.0 0.0 M.K.Sabbe Thermo CBS-QB3
1561561-phenyl-3-propyl 52.2224894163 98.9814153197 36.1771263309 46.9667377909 56.0200709953 63.5824771541 75.1192142368 83.1529629667 95.4621703121 0.0 0.0 0.0 M.K.Sabbe Thermo CBS-QB3
1571573-ethenyl-4-penten-1-yne 86.3644802161 90.174813276 33.0251171462 39.670472796 45.2331360167 49.9015875064 57.1918659225 62.5775049769 71.1041340578 0.0 0.0 0.0 M.K.Sabbe Thermo CBS-QB3
158- 3-vinyl-1-penten-3-yl 35.5654044034 89.6418776247 33.5301069118 43.0088433427 50.963780571 57.6122182959 67.7718436426 74.8783154205 85.9020420331 0.0 0.0 0.0 M.K.Sabbe Thermo CBS-QB32,3-dimethyl-1-butyl 7.9703158856 94.2339306989 34.2266010548 43.0888132294 50.6701223979 57.1466507671 67.4121038892 74.9831500675 87.0831797175 0.0 0.0 0.0 M.K.Sabbe Thermo CBS-QB3
158+ 3-vinyl-1-penten-3-yl 35.5654044034 89.6418776247 33.5301069118 43.0088433427 50.963780571 57.6122182959 67.7718436426 74.8783154205 85.9020420331 0.0 0.0 0.0 M.K.Sabbe Thermo CBS-QB3
159+ 2,3-dimethyl-1-butyl 7.9703158856 94.2339306989 34.2266010548 43.0888132294 50.6701223979 57.1466507671 67.4121038892 74.9831500675 87.0831797175 0.0 0.0 0.0 M.K.Sabbe Thermo CBS-QB3
1591602,2,3-trimethyl-1-butyl 1.41198934879 98.1630145628 40.0600846637 50.4590837784 59.3053947736 66.829464781 78.7164981565 87.4990721494 101.567979098 0.0 0.0 0.0 M.K.Sabbe Thermo CBS-QB3
1601612,3-dimethyl-1,3-butadiene 10.7580006645 80.6021956004 30.6639356091 39.0653858052 45.7118189994 51.0191574175 58.9489311526 64.8568541141 74.3536456215 0.0 0.0 0.0 M.K.Sabbe Thermo CBS-QB3
1611621,4-pentadien-3-yl 48.0317475533 73.7447351971 22.7730853616 28.9818865406 34.1566295888 38.464150564 45.0577294582 49.7487474101 57.1078297703 0.0 0.0 0.0 M.K.Sabbe Thermo CBS-QB3
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