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parsing Goldsmith uncertainty data to DFT_QCI_thermo library
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This gist parses the tab separated text file 'goldsmith_table3.tsv', adds the uncertainty data to the RMG thermo library 'DFT_QC_thermo.py' and saves it to a new library 'DFT_QC_thermo_new.py' |
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0.0 | 0.0 | 31.1 | 0.1 | 6.9 | 0.0 | 6.9 | 0.0 | 6.9 | 0.0 | 7.0 | 0.0 | 7.0 | 0.0 | 7.1 | 0.1 | 7.5 | 0.1 | 0.006 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
142.3 | 0.2 | 43.6 | 0.1 | 6.9 | 0.0 | 7.0 | 0.0 | 7.0 | 0.0 | 7.1 | 0.1 | 7.3 | 0.1 | 7.5 | 0.1 | 8.1 | 0.1 | 0.009 | |
102.5 | 0.1 | 45.1 | 0.2 | 8.1 | 0.1 | 8.3 | 0.1 | 8.6 | 0.2 | 9.0 | 0.2 | 9.8 | 0.3 | 10.5 | 0.3 | 11.8 | 0.3 | 0.009 | |
93.8 | 0.3 | 46.6 | 0.2 | 8.3 | 0.1 | 8.7 | 0.1 | 9.0 | 0.2 | 9.3 | 0.2 | 9.9 | 0.2 | 10.5 | 0.3 | 11.7 | 0.3 | 0.012 | |
35.2 | 0.2 | 46.4 | 0.3 | 9.4 | 0.2 | 10.1 | 0.3 | 10.9 | 0.4 | 11.6 | 0.4 | 12.9 | 0.5 | 14.0 | 0.5 | 16.2 | 0.5 | 0.005 | |
-17.6 | 0.3 | 44.4 | 0.2 | 8.5 | 0.3 | 9.6 | 0.5 | 11.0 | 0.7 | 12.4 | 0.8 | 14.9 | 0.9 | 17.0 | 0.9 | 20.5 | 0.8 | 0.008 | |
8.9 | 0.1 | 43.9 | 0.1 | 6.9 | 0.0 | 6.9 | 0.0 | 7.0 | 0.0 | 7.0 | 0.0 | 7.1 | 0.1 | 7.2 | 0.1 | 7.7 | 0.1 | 0.007 | |
-58.0 | 0.2 | 45.0 | 0.2 | 8.0 | 0.0 | 8.2 | 0.1 | 8.4 | 0.1 | 8.6 | 0.2 | 9.2 | 0.2 | 9.7 | 0.3 | 11.0 | 0.3 | 0.007 | |
-26.3 | 0.1 | 47.1 | 0.1 | 7.0 | 0.0 | 7.0 | 0.0 | 7.1 | 0.1 | 7.2 | 0.1 | 7.6 | 0.1 | 7.9 | 0.1 | 8.3 | 0.1 | 0.019 | |
10.2 | 0.2 | 53.5 | 0.2 | 8.3 | 0.1 | 8.7 | 0.2 | 9.2 | 0.3 | 9.7 | 0.3 | 10.6 | 0.3 | 11.3 | 0.3 | 12.5 | 0.2 | 0.026 | |
-26.2 | 0.1 | 52.2 | 0.2 | 8.4 | 0.2 | 9.3 | 0.4 | 10.4 | 0.5 | 11.4 | 0.6 | 13.3 | 0.7 | 14.7 | 0.6 | 16.9 | 0.5 | 0.016 | |
26.1 | 0.4 | 53.7 | 0.2 | 8.7 | 0.3 | 9.8 | 0.6 | 11.1 | 0.7 | 12.3 | 0.8 | 14.3 | 0.8 | 15.8 | 0.7 | 17.8 | 0.4 | 0.016 | |
51.8 | 0.9 | 58.3 | 0.4 | 10.2 | 0.3 | 11.2 | 0.4 | 12.2 | 0.4 | 12.9 | 0.4 | 14.1 | 0.4 | 15.0 | 0.3 | 16.5 | 0.3 | 0.022 | |
4.9 | 0.4 | 54.4 | 0.3 | 9.9 | 0.5 | 11.6 | 0.7 | 13.3 | 0.8 | 14.8 | 0.8 | 17.2 | 0.8 | 19.0 | 0.8 | 21.9 | 0.6 | 0.021 | |
-3.6 | 0.4 | 58.2 | 0.5 | 11.4 | 0.5 | 13.0 | 0.6 | 14.3 | 0.6 | 15.5 | 0.6 | 17.2 | 0.6 | 18.6 | 0.6 | 20.9 | 0.5 | 0.018 | |
-48.2 | 0.3 | 57.2 | 0.4 | 10.6 | 0.4 | 12.4 | 0.7 | 14.3 | 0.9 | 16.0 | 1.0 | 19.0 | 1.0 | 21.2 | 1.0 | 25.0 | 0.8 | 0.009 | |
0.0 | 0.0 | 48.9 | 0.1 | 7.0 | 0.0 | 7.2 | 0.1 | 7.4 | 0.1 | 7.6 | 0.1 | 8.0 | 0.1 | 8.2 | 0.1 | 8.6 | 0.1 | 0.007 | |
2.7 | 0.2 | 54.6 | 0.2 | 8.3 | 0.1 | 8.8 | 0.2 | 9.4 | 0.3 | 9.9 | 0.3 | 10.7 | 0.3 | 11.3 | 0.3 | 12.3 | 0.2 | 0.037 | |
-32.1 | 0.3 | 55.8 | 0.3 | 9.9 | 0.3 | 10.8 | 0.4 | 11.7 | 0.4 | 12.5 | 0.4 | 13.7 | 0.4 | 14.7 | 0.4 | 16.3 | 0.3 | 0.011 | |
-94.1 | 0.1 | 51.0 | 0.3 | 8.9 | 0.3 | 9.8 | 0.3 | 10.6 | 0.4 | 11.3 | 0.3 | 12.2 | 0.3 | 12.9 | 0.3 | 13.8 | 0.2 | 0.018 | |
-43.7 | 0.5 | 60.2 | 0.6 | 11.3 | 0.6 | 12.8 | 0.6 | 14.0 | 0.5 | 14.8 | 0.4 | 16.1 | 0.3 | 16.9 | 0.2 | 17.9 | 0.1 | 0.024 | |
-30.2 | 0.5 | 60.3 | 0.5 | 12.2 | 0.4 | 13.4 | 0.5 | 14.4 | 0.5 | 15.2 | 0.5 | 16.5 | 0.5 | 17.3 | 0.4 | 18.5 | 0.2 | 0.022 | |
-90.5 | 0.1 | 59.5 | 0.5 | 11.0 | 0.7 | 13.1 | 0.9 | 15.1 | 1.1 | 16.8 | 1.1 | 19.4 | 0.9 | 21.1 | 0.7 | 23.3 | 0.2 | 0.017 | |
3.3 | 0.6 | 64.4 | 0.5 | 12.1 | 0.5 | 14.2 | 0.8 | 16.2 | 0.9 | 18.0 | 1.0 | 20.9 | 1.0 | 23.0 | 0.9 | 26.3 | 0.7 | 0.036 | |
-40.6 | 0.9 | 64.5 | 0.7 | 13.2 | 0.9 | 15.9 | 1.0 | 18.2 | 1.0 | 19.9 | 0.9 | 22.4 | 0.7 | 24.2 | 0.7 | 26.8 | 0.5 | 0.027 | |
-30.7 | 0.9 | 67.1 | 0.8 | 14.6 | 0.7 | 17.1 | 0.9 | 19.4 | 1.0 | 21.4 | 1.0 | 24.5 | 1.0 | 26.8 | 0.9 | 30.5 | 0.7 | 0.011 | |
-39.1 | 0.9 | 61.0 | 0.5 | 11.6 | 0.6 | 13.4 | 0.6 | 14.7 | 0.6 | 15.7 | 0.5 | 17.0 | 0.4 | 17.8 | 0.3 | 18.8 | 0.2 | 0.02 | |
-25.2 | 0.9 | 66.2 | 0.9 | 14.3 | 0.9 | 16.5 | 0.9 | 18.3 | 0.8 | 19.6 | 0.7 | 21.4 | 0.5 | 22.5 | 0.3 | 23.8 | 0.1 | 0.031 | |
-69.1 | 0.9 | 67.2 | 1.2 | 17.2 | 1.0 | 19.7 | 0.7 | 21.3 | 0.4 | 22.5 | 0.4 | 24.1 | 0.4 | 25.4 | 0.4 | 27.5 | 0.4 | 0.019 | |
-21.5 | 0.9 | 72.6 | 1.5 | 19.1 | 0.9 | 21.8 | 0.6 | 23.8 | 0.5 | 25.3 | 0.5 | 27.5 | 0.5 | 29.2 | 0.5 | 31.9 | 0.5 | 0.02 | |
-39.5 | 0.9 | 72.5 | 1.3 | 17.7 | 0.8 | 20.4 | 0.8 | 22.6 | 0.8 | 24.3 | 0.7 | 26.9 | 0.6 | 28.7 | 0.6 | 31.5 | 0.5 | 0.031 | |
-75.3 | 0.9 | 72.8 | 1.6 | 19.9 | 1.0 | 23.2 | 1.2 | 26.0 | 1.1 | 28.1 | 0.9 | 31.1 | 0.7 | 33.1 | 0.6 | 36.2 | 0.4 | 0.013 | |
197.6 | 0.9 | 45.5 | 0.1 | 7.0 | 0.0 | 7.1 | 0.1 | 7.2 | 0.1 | 7.4 | 0.1 | 7.8 | 0.1 | 8.1 | 0.1 | 8.5 | 0.1 | 0.041 | |
199.4 | 0.9 | 47.8 | 0.1 | 7.0 | 0.0 | 7.1 | 0.1 | 7.3 | 0.1 | 7.6 | 0.1 | 7.9 | 0.1 | 8.2 | 0.1 | 8.6 | 0.1 | 0.02 | |
135.7 | 0.1 | 51.6 | 0.4 | 10.3 | 0.1 | 10.6 | 0.1 | 10.9 | 0.1 | 11.2 | 0.2 | 11.7 | 0.2 | 12.2 | 0.2 | 13.2 | 0.2 | 0.017 | |
54.6 | 0.1 | 47.7 | 0.4 | 10.3 | 0.5 | 11.8 | 0.5 | 12.9 | 0.5 | 13.7 | 0.4 | 14.9 | 0.5 | 16.0 | 0.5 | 17.8 | 0.4 | 0.013 | |
143.7 | 0.9 | 54.2 | 0.3 | 9.6 | 0.4 | 10.9 | 0.5 | 12.0 | 0.5 | 12.9 | 0.5 | 14.3 | 0.5 | 15.4 | 0.5 | 17.2 | 0.4 | 0.011 | |
98.4 | 0.3 | 53.1 | 0.4 | 10.5 | 0.3 | 11.5 | 0.4 | 12.4 | 0.4 | 13.1 | 0.4 | 14.4 | 0.5 | 15.4 | 0.5 | 17.2 | 0.4 | 0.018 | |
145.9 | 0.9 | 55.6 | 0.3 | 9.3 | 0.3 | 10.5 | 0.5 | 11.5 | 0.5 | 12.5 | 0.5 | 14.0 | 0.5 | 15.2 | 0.5 | 17.1 | 0.4 | 0.021 | |
71.2 | 0.2 | 55.8 | 0.4 | 10.4 | 0.6 | 12.3 | 0.7 | 13.9 | 0.7 | 15.2 | 0.7 | 17.4 | 0.8 | 19.0 | 0.7 | 21.8 | 0.6 | 0.017 | |
120.4 | 0.9 | 56.5 | 0.4 | 10.5 | 0.5 | 12.2 | 0.7 | 13.9 | 0.8 | 15.3 | 0.8 | 17.5 | 0.8 | 19.3 | 0.8 | 22.0 | 0.6 | 0.015 | |
12.5 | 0.1 | 52.3 | 0.4 | 10.2 | 0.7 | 12.5 | 0.9 | 14.7 | 1.0 | 16.7 | 1.1 | 19.8 | 1.1 | 22.2 | 1.1 | 26.1 | 0.8 | 0.011 | |
79.1 | 0.9 | 57.0 | 0.6 | 13.2 | 0.7 | 15.4 | 0.8 | 17.2 | 0.8 | 18.7 | 0.9 | 21.2 | 0.9 | 23.2 | 0.9 | 26.5 | 0.7 | 0.011 | |
87.5 | 0.5 | 57.9 | 0.4 | 11.5 | 0.6 | 13.5 | 0.8 | 15.4 | 0.9 | 17.1 | 1.0 | 20.0 | 1.0 | 22.2 | 1.0 | 25.8 | 0.7 | 0.013 | |
84.8 | 0.9 | 59.1 | 0.4 | 11.0 | 0.6 | 13.1 | 0.8 | 15.1 | 0.9 | 16.9 | 1.0 | 19.7 | 1.0 | 22.0 | 1.0 | 25.6 | 0.8 | 0.014 | |
28.9 | 0.4 | 59.1 | 0.5 | 12.3 | 0.7 | 14.8 | 1.0 | 17.2 | 1.1 | 19.3 | 1.2 | 22.8 | 1.2 | 25.6 | 1.2 | 30.1 | 1.0 | 0.01 | |
-20.0 | 0.1 | 54.7 | 0.6 | 12.6 | 0.8 | 15.5 | 1.1 | 18.4 | 1.3 | 21.1 | 1.4 | 25.5 | 1.5 | 29.0 | 1.5 | 34.6 | 1.2 | 0.008 | |
110.4 | 0.9 | 53.6 | 0.4 | 10.2 | 0.3 | 11.0 | 0.3 | 11.6 | 0.3 | 12.2 | 0.3 | 12.9 | 0.3 | 13.5 | 0.2 | 14.1 | 0.1 | 0.023 | |
91.0 | 0.8 | 55.8 | 0.4 | 10.3 | 0.3 | 11.1 | 0.3 | 11.7 | 0.3 | 12.2 | 0.3 | 13.0 | 0.2 | 13.5 | 0.2 | 14.2 | 0.1 | 0.028 | |
42.9 | 0.5 | 58.8 | 0.6 | 12.0 | 0.4 | 13.1 | 0.4 | 13.9 | 0.4 | 14.6 | 0.4 | 15.7 | 0.4 | 16.6 | 0.4 | 17.9 | 0.3 | 0.026 | |
22.0 | 0.5 | 59.1 | 0.7 | 13.4 | 0.6 | 15.2 | 0.6 | 16.5 | 0.6 | 17.5 | 0.5 | 19.0 | 0.5 | 20.2 | 0.5 | 22.3 | 0.5 | 0.013 | |
-11.7 | 0.1 | 57.6 | 0.6 | 12.3 | 0.6 | 14.1 | 0.6 | 15.6 | 0.7 | 16.8 | 0.7 | 18.7 | 0.7 | 20.1 | 0.6 | 22.4 | 0.5 | 0.017 | |
39.0 | 0.9 | 62.8 | 0.8 | 13.1 | 0.8 | 15.2 | 0.8 | 16.9 | 0.7 | 18.2 | 0.6 | 20.0 | 0.4 | 21.1 | 0.3 | 22.7 | 0.2 | 0.028 | |
65.1 | 0.9 | 60.5 | 0.7 | 13.2 | 0.6 | 15.1 | 0.7 | 16.5 | 0.6 | 17.7 | 0.6 | 19.4 | 0.6 | 20.6 | 0.6 | 22.7 | 0.4 | 0.014 | |
40.0 | 0.9 | 60.4 | 0.5 | 11.2 | 0.9 | 14.2 | 1.1 | 16.7 | 1.1 | 18.8 | 1.1 | 21.8 | 1.0 | 24.0 | 0.9 | 27.3 | 0.7 | 0.022 | |
31.5 | 0.9 | 62.7 | 0.9 | 14.7 | 1.2 | 17.7 | 1.2 | 20.0 | 1.0 | 21.6 | 0.7 | 23.6 | 0.4 | 24.9 | 0.3 | 27.0 | 0.3 | 0.016 | |
27.8 | 0.9 | 64.1 | 0.8 | 14.4 | 0.9 | 16.9 | 0.8 | 18.7 | 0.8 | 20.2 | 0.7 | 22.3 | 0.6 | 23.9 | 0.6 | 26.5 | 0.5 | 0.019 | |
4.4 | 0.9 | 61.9 | 0.6 | 12.7 | 0.8 | 15.3 | 1.0 | 17.5 | 1.0 | 19.3 | 1.0 | 22.1 | 1.0 | 24.2 | 0.9 | 27.4 | 0.7 | 0.023 | |
-2.3 | 0.1 | 63.7 | 0.5 | 12.1 | 0.6 | 14.1 | 0.8 | 16.1 | 0.9 | 17.8 | 1.0 | 20.7 | 1.0 | 22.8 | 0.9 | 26.2 | 0.7 | 0.022 | |
-12.4 | 0.6 | 57.9 | 0.5 | 11.4 | 1.0 | 14.9 | 1.3 | 18.0 | 1.4 | 20.6 | 1.4 | 24.5 | 1.3 | 27.4 | 1.2 | 31.7 | 0.9 | 0.011 | |
-29.9 | 0.9 | 62.2 | 1.0 | 15.0 | 1.0 | 18.1 | 1.0 | 20.5 | 1.0 | 22.5 | 0.9 | 25.4 | 0.8 | 27.6 | 0.8 | 31.1 | 0.7 | 0.013 | |
-39.6 | 0.1 | 63.0 | 0.6 | 13.0 | 0.6 | 15.5 | 1.0 | 18.0 | 1.1 | 20.2 | 1.2 | 23.8 | 1.2 | 26.6 | 1.2 | 30.9 | 0.9 | 0.015 | |
-3.1 | 0.4 | 66.8 | 1.0 | 15.8 | 0.8 | 18.8 | 1.1 | 21.7 | 1.2 | 24.1 | 1.3 | 28.2 | 1.3 | 31.2 | 1.3 | 36.0 | 1.0 | 0.02 | |
0.8 | 0.9 | 67.3 | 0.9 | 15.5 | 0.7 | 18.3 | 1.1 | 21.0 | 1.2 | 23.5 | 1.3 | 27.4 | 1.3 | 30.4 | 1.2 | 35.1 | 0.9 | 0.017 | |
-5.9 | 0.4 | 69.4 | 1.1 | 16.8 | 0.5 | 19.5 | 0.8 | 22.0 | 1.0 | 24.1 | 1.1 | 27.6 | 1.1 | 30.3 | 1.1 | 34.8 | 0.9 | 0.012 | |
-13.0 | 0.3 | 68.1 | 0.9 | 15.8 | 0.8 | 18.8 | 1.0 | 21.5 | 1.2 | 23.8 | 1.2 | 27.6 | 1.2 | 30.4 | 1.1 | 34.9 | 0.9 | 0.015 | |
-56.4 | 0.4 | 66.8 | 0.9 | 15.7 | 1.0 | 19.2 | 1.3 | 22.6 | 1.4 | 25.5 | 1.5 | 30.1 | 1.5 | 33.6 | 1.4 | 39.3 | 1.2 | 0.009 | |
-43.9 | 0.2 | 63.9 | 1.0 | 15.8 | 0.8 | 18.9 | 1.1 | 22.1 | 1.3 | 24.9 | 1.4 | 29.8 | 1.5 | 33.5 | 1.5 | 39.4 | 1.2 | 0.01 | |
4.8 | 0.9 | 61.2 | 0.8 | 14.2 | 0.4 | 15.2 | 0.3 | 16.0 | 0.4 | 16.6 | 0.4 | 17.7 | 0.4 | 18.5 | 0.3 | 19.6 | 0.2 | 0.026 | |
-14.9 | 0.4 | 67.2 | 0.7 | 13.9 | 0.6 | 15.6 | 0.7 | 17.1 | 0.7 | 18.3 | 0.7 | 20.2 | 0.6 | 21.6 | 0.6 | 23.5 | 0.4 | 0.02 | |
5.3 | 0.9 | 65.7 | 0.8 | 14.3 | 0.6 | 16.1 | 0.6 | 17.5 | 0.6 | 18.6 | 0.6 | 20.3 | 0.6 | 21.5 | 0.5 | 23.2 | 0.4 | 0.02 | |
-50.9 | 0.9 | 64.6 | 0.8 | 14.5 | 0.8 | 17.0 | 1.1 | 19.4 | 1.2 | 21.4 | 1.1 | 24.3 | 0.8 | 26.0 | 0.5 | 28.2 | 0.2 | 0.016 | |
-41.0 | 0.9 | 63.1 | 0.7 | 13.1 | 0.9 | 16.0 | 1.1 | 18.4 | 1.1 | 20.4 | 1.0 | 23.2 | 0.9 | 25.2 | 0.8 | 28.0 | 0.6 | 0.017 | |
-36.2 | 0.9 | 66.6 | 1.0 | 15.9 | 0.7 | 18.2 | 0.7 | 19.9 | 0.7 | 21.2 | 0.6 | 23.3 | 0.6 | 24.8 | 0.6 | 27.1 | 0.5 | 0.016 | |
-5.1 | 0.9 | 67.4 | 1.1 | 17.3 | 0.5 | 19.0 | 0.5 | 20.3 | 0.5 | 21.5 | 0.5 | 23.2 | 0.6 | 24.5 | 0.6 | 26.8 | 0.5 | 0.013 | |
27.5 | 0.9 | 68.0 | 1.1 | 16.8 | 1.1 | 20.1 | 1.1 | 22.7 | 1.1 | 24.8 | 1.0 | 27.7 | 0.8 | 29.7 | 0.7 | 32.6 | 0.5 | 0.035 | |
53.5 | 0.9 | 74.8 | 1.2 | 18.5 | 0.6 | 21.0 | 0.8 | 23.1 | 0.8 | 24.7 | 0.8 | 27.1 | 0.7 | 28.8 | 0.6 | 31.5 | 0.5 | 0.016 | |
-18.3 | 0.9 | 70.1 | 0.9 | 15.7 | 1.1 | 19.0 | 1.3 | 21.8 | 1.3 | 24.0 | 1.2 | 27.2 | 1.0 | 29.4 | 0.8 | 32.6 | 0.6 | 0.029 | |
-37.3 | 0.9 | 70.1 | 1.1 | 17.2 | 1.0 | 20.2 | 1.3 | 22.9 | 1.4 | 25.1 | 1.3 | 28.4 | 1.0 | 30.6 | 0.8 | 33.3 | 0.3 | 0.019 | |
-37.6 | 0.9 | 70.5 | 0.8 | 15.3 | 0.7 | 17.7 | 1.0 | 20.2 | 1.2 | 22.4 | 1.2 | 25.8 | 1.2 | 28.3 | 1.0 | 31.8 | 0.6 | 0.023 | |
-8.9 | 0.9 | 67.8 | 0.9 | 15.5 | 1.1 | 18.9 | 1.3 | 21.7 | 1.3 | 24.0 | 1.2 | 27.3 | 1.1 | 29.6 | 1.0 | 33.1 | 0.7 | 0.035 | |
-44.9 | 0.9 | 67.7 | 0.7 | 14.6 | 0.9 | 17.7 | 1.2 | 20.3 | 1.2 | 22.6 | 1.2 | 25.9 | 1.1 | 28.3 | 1.0 | 31.9 | 0.7 | 0.021 | |
-55.8 | 0.9 | 67.8 | 1.0 | 16.5 | 1.1 | 19.9 | 1.3 | 22.7 | 1.4 | 25.0 | 1.4 | 28.5 | 1.3 | 30.8 | 1.0 | 33.8 | 0.3 | 0.018 | |
-9.2 | 0.9 | 73.0 | 1.2 | 18.4 | 0.8 | 21.6 | 1.1 | 24.4 | 1.2 | 26.7 | 1.2 | 30.1 | 1.0 | 32.5 | 0.9 | 36.2 | 0.7 | 0.014 | |
-103.3 | 0.4 | 68.2 | 0.8 | 15.5 | 1.2 | 19.2 | 1.5 | 22.5 | 1.6 | 25.3 | 1.7 | 29.8 | 1.6 | 33.0 | 1.4 | 37.4 | 0.7 | 0.015 | |
-85.6 | 0.2 | 69.0 | 0.9 | 15.5 | 0.9 | 18.7 | 1.4 | 22.0 | 1.7 | 24.9 | 1.8 | 29.6 | 1.6 | 32.9 | 1.4 | 37.4 | 0.7 | 0.016 | |
-68.8 | 0.9 | 68.8 | 1.1 | 17.1 | 1.5 | 21.4 | 1.9 | 25.1 | 1.8 | 27.9 | 1.5 | 31.4 | 0.9 | 33.6 | 0.6 | 36.6 | 0.4 | 0.013 | |
-76.0 | 0.9 | 68.7 | 1.2 | 17.7 | 1.6 | 22.0 | 1.9 | 25.6 | 1.7 | 28.4 | 1.3 | 32.0 | 0.8 | 34.1 | 0.5 | 37.2 | 0.3 | 0.014 | |
-5.0 | 0.9 | 74.2 | 1.1 | 17.6 | 1.1 | 21.3 | 1.4 | 24.7 | 1.4 | 27.6 | 1.4 | 32.1 | 1.4 | 35.4 | 1.3 | 40.5 | 1.0 | 0.032 | |
12.2 | 0.9 | 79.0 | 1.3 | 19.8 | 1.0 | 23.3 | 1.2 | 26.4 | 1.3 | 28.9 | 1.3 | 32.8 | 1.2 | 35.6 | 1.1 | 40.1 | 0.9 | 0.013 | |
-50.0 | 0.9 | 75.2 | 1.8 | 21.8 | 1.3 | 25.8 | 1.3 | 29.0 | 1.1 | 31.4 | 0.9 | 34.7 | 0.7 | 36.9 | 0.6 | 40.6 | 0.6 | 0.016 | |
-39.3 | 0.9 | 71.4 | 1.8 | 20.9 | 2.0 | 25.8 | 1.5 | 29.1 | 1.0 | 31.4 | 0.7 | 34.6 | 0.6 | 37.1 | 0.7 | 41.2 | 0.7 | 0.019 | |
-43.8 | 0.9 | 73.6 | 1.7 | 20.9 | 1.3 | 24.7 | 1.1 | 27.5 | 0.9 | 29.7 | 0.7 | 33.1 | 0.8 | 35.6 | 0.8 | 39.9 | 0.8 | 0.016 | |
-42.7 | 0.9 | 74.4 | 2.0 | 22.8 | 1.1 | 26.0 | 0.7 | 28.5 | 0.6 | 30.4 | 0.6 | 33.6 | 0.7 | 36.0 | 0.8 | 40.1 | 0.7 | 0.016 | |
-35.2 | 0.9 | 74.2 | 1.1 | 17.4 | 1.0 | 21.2 | 1.4 | 24.7 | 1.5 | 27.6 | 1.5 | 32.3 | 1.5 | 35.6 | 1.4 | 40.8 | 1.0 | 0.022 | |
-38.5 | 0.9 | 75.2 | 1.4 | 20.0 | 1.2 | 24.1 | 1.5 | 27.8 | 1.5 | 30.8 | 1.5 | 35.6 | 1.5 | 39.2 | 1.4 | 44.8 | 1.0 | 0.012 | |
-29.1 | 0.9 | 72.2 | 1.3 | 19.5 | 1.1 | 23.3 | 1.4 | 26.9 | 1.5 | 30.0 | 1.6 | 35.0 | 1.6 | 38.9 | 1.5 | 44.8 | 1.2 | 0.012 | |
19.2 | 0.9 | 75.8 | 1.3 | 18.7 | 0.6 | 20.7 | 0.6 | 22.4 | 0.6 | 23.6 | 0.5 | 25.4 | 0.5 | 26.6 | 0.4 | 28.4 | 0.3 | 0.043 | |
-37.5 | 0.9 | 76.2 | 1.4 | 19.9 | 0.8 | 23.1 | 1.1 | 25.8 | 1.2 | 28.1 | 1.1 | 31.6 | 1.0 | 33.9 | 0.9 | 37.3 | 0.6 | 0.029 | |
-18.9 | 0.9 | 77.6 | 1.4 | 19.8 | 1.0 | 23.2 | 1.2 | 26.1 | 1.1 | 28.4 | 1.0 | 31.7 | 0.9 | 34.0 | 0.8 | 37.3 | 0.6 | 0.031 | |
-17.8 | 0.9 | 79.3 | 1.8 | 22.3 | 1.2 | 25.8 | 1.2 | 28.5 | 0.9 | 30.4 | 0.7 | 33.1 | 0.5 | 34.8 | 0.4 | 37.4 | 0.3 | 0.02 | |
-35.2 | 0.9 | 73.7 | 1.6 | 21.0 | 1.6 | 25.4 | 1.9 | 29.0 | 1.8 | 31.7 | 1.5 | 35.2 | 1.0 | 37.3 | 0.6 | 39.6 | 0.0 | 0.021 | |
-29.3 | 0.9 | 81.3 | 1.8 | 22.7 | 1.2 | 27.0 | 1.3 | 30.5 | 1.4 | 33.5 | 1.4 | 38.0 | 1.3 | 41.4 | 1.3 | 46.4 | 0.9 | 0.019 | |
-21.5 | 0.9 | 89.7 | 2.8 | 29.6 | 1.2 | 33.8 | 0.9 | 37.0 | 0.8 | 39.6 | 0.8 | 43.5 | 0.9 | 46.5 | 1.0 | 51.2 | 0.8 | 0.028 | |
132.1 | 0.9 | 58.7 | 0.6 | 12.4 | 0.5 | 14.0 | 0.6 | 15.4 | 0.7 | 16.6 | 0.7 | 18.6 | 0.7 | 20.1 | 0.7 | 22.5 | 0.5 | 0.019 | |
142.7 | 0.9 | 59.5 | 0.8 | 14.1 | 0.5 | 15.7 | 0.6 | 17.0 | 0.6 | 18.0 | 0.6 | 19.6 | 0.6 | 20.9 | 0.5 | 22.9 | 0.4 | 0.031 | |
130.5 | 0.9 | 63.8 | 1.0 | 16.8 | 0.3 | 17.7 | 0.3 | 18.5 | 0.4 | 19.1 | 0.4 | 20.3 | 0.4 | 21.2 | 0.4 | 22.9 | 0.4 | 0.013 | |
84.2 | 0.3 | 60.6 | 0.8 | 14.9 | 0.8 | 17.2 | 0.8 | 19.0 | 0.8 | 20.4 | 0.8 | 22.7 | 0.8 | 24.4 | 0.8 | 27.3 | 0.6 | 0.023 | |
45.1 | 0.5 | 59.3 | 0.8 | 14.0 | 1.0 | 17.0 | 1.1 | 19.6 | 1.2 | 21.8 | 1.2 | 25.2 | 1.2 | 27.7 | 1.1 | 31.8 | 0.9 | 0.013 | |
44.3 | 0.2 | 59.0 | 0.8 | 14.4 | 0.9 | 17.1 | 1.0 | 19.5 | 1.1 | 21.6 | 1.1 | 24.9 | 1.2 | 27.5 | 1.1 | 31.6 | 0.9 | 0.012 | |
67.6 | 0.4 | 58.0 | 0.6 | 12.5 | 1.1 | 16.0 | 1.3 | 19.0 | 1.3 | 21.4 | 1.3 | 25.1 | 1.2 | 27.7 | 1.1 | 31.8 | 0.9 | 0.01 | |
40.6 | 0.9 | 61.5 | 0.8 | 14.9 | 1.2 | 18.7 | 1.4 | 22.0 | 1.5 | 24.6 | 1.5 | 28.7 | 1.4 | 31.8 | 1.3 | 36.6 | 1.0 | 0.011 | |
69.9 | 0.9 | 61.6 | 0.7 | 13.6 | 1.3 | 17.8 | 1.6 | 21.4 | 1.6 | 24.3 | 1.6 | 28.6 | 1.5 | 31.8 | 1.4 | 36.7 | 1.0 | 0.012 | |
60.5 | 0.9 | 65.4 | 0.8 | 15.1 | 0.8 | 18.2 | 1.1 | 21.0 | 1.3 | 23.6 | 1.4 | 27.7 | 1.4 | 30.8 | 1.3 | 35.7 | 1.0 | 0.015 | |
64.1 | 0.9 | 64.9 | 0.9 | 15.3 | 0.9 | 18.5 | 1.1 | 21.4 | 1.3 | 23.8 | 1.3 | 27.8 | 1.3 | 30.9 | 1.3 | 35.7 | 1.0 | 0.015 | |
13.0 | 0.4 | 56.7 | 0.7 | 13.4 | 1.4 | 18.1 | 1.8 | 22.3 | 1.9 | 25.8 | 1.9 | 31.1 | 1.8 | 35.0 | 1.7 | 41.0 | 1.3 | 0.008 | |
4.6 | 0.3 | 63.6 | 0.9 | 15.4 | 1.0 | 19.1 | 1.4 | 22.6 | 1.5 | 25.6 | 1.6 | 30.5 | 1.7 | 34.2 | 1.6 | 40.2 | 1.2 | 0.01 | |
71.6 | 0.9 | 70.5 | 0.9 | 17.3 | 1.1 | 20.9 | 1.4 | 24.1 | 1.5 | 26.9 | 1.6 | 31.5 | 1.6 | 34.9 | 1.5 | 40.5 | 1.1 | 0.012 | |
24.3 | 0.9 | 69.3 | 1.0 | 17.3 | 1.2 | 21.5 | 1.5 | 25.3 | 1.7 | 28.5 | 1.7 | 33.8 | 1.7 | 37.8 | 1.7 | 44.3 | 1.3 | 0.01 | |
21.2 | 0.9 | 68.9 | 0.8 | 16.4 | 1.0 | 20.3 | 1.5 | 24.1 | 1.8 | 27.5 | 1.9 | 33.1 | 1.9 | 37.3 | 1.9 | 44.1 | 1.4 | 0.011 | |
-25.2 | 0.3 | 66.1 | 1.2 | 17.8 | 1.4 | 22.4 | 1.7 | 26.7 | 1.8 | 30.5 | 1.9 | 36.6 | 2.0 | 41.3 | 1.9 | 48.9 | 1.5 | 0.008 | |
69.1 | 0.9 | 66.4 | 0.9 | 15.6 | 0.5 | 17.1 | 0.5 | 18.2 | 0.5 | 19.2 | 0.5 | 20.6 | 0.5 | 21.7 | 0.5 | 23.4 | 0.4 | 0.025 | |
31.8 | 0.9 | 65.5 | 0.9 | 15.1 | 0.8 | 17.5 | 0.9 | 19.4 | 0.9 | 21.0 | 0.9 | 23.4 | 0.8 | 25.2 | 0.8 | 28.0 | 0.6 | 0.016 | |
31.2 | 0.9 | 66.1 | 0.9 | 15.1 | 0.7 | 17.3 | 0.8 | 19.1 | 0.9 | 20.7 | 0.9 | 23.2 | 0.9 | 25.1 | 0.8 | 27.9 | 0.6 | 0.019 | |
23.2 | 0.9 | 67.9 | 0.9 | 15.6 | 0.9 | 18.6 | 1.1 | 21.2 | 1.2 | 23.3 | 1.2 | 26.6 | 1.1 | 29.1 | 1.0 | 32.7 | 0.8 | 0.022 | |
45.2 | 0.9 | 70.3 | 1.0 | 16.3 | 0.9 | 19.1 | 1.1 | 21.6 | 1.2 | 23.7 | 1.2 | 27.0 | 1.1 | 29.4 | 1.0 | 33.0 | 0.7 | 0.019 | |
44.4 | 0.9 | 67.3 | 1.0 | 16.2 | 1.2 | 19.7 | 1.5 | 22.7 | 1.4 | 25.0 | 1.3 | 28.3 | 0.9 | 30.4 | 0.7 | 33.2 | 0.4 | 0.019 | |
-15.5 | 0.9 | 65.3 | 1.1 | 16.9 | 1.1 | 20.4 | 1.3 | 23.5 | 1.4 | 26.1 | 1.4 | 30.1 | 1.3 | 33.0 | 1.1 | 37.3 | 0.8 | 0.015 | |
45.8 | 0.9 | 69.7 | 1.3 | 18.8 | 1.0 | 22.2 | 1.2 | 25.1 | 1.3 | 27.5 | 1.3 | 31.2 | 1.3 | 33.9 | 1.2 | 38.0 | 0.8 | 0.021 | |
-15.1 | 0.9 | 68.6 | 1.0 | 16.5 | 0.9 | 19.5 | 1.1 | 22.4 | 1.3 | 24.8 | 1.3 | 28.8 | 1.3 | 31.7 | 1.3 | 36.3 | 1.0 | 0.016 | |
12.6 | 0.9 | 62.9 | 0.8 | 14.1 | 1.3 | 18.4 | 1.7 | 22.2 | 1.7 | 25.2 | 1.6 | 29.6 | 1.5 | 32.7 | 1.3 | 37.4 | 0.9 | 0.015 | |
23.7 | 0.9 | 72.6 | 1.3 | 18.5 | 1.1 | 22.4 | 1.4 | 25.8 | 1.5 | 28.8 | 1.5 | 33.3 | 1.5 | 36.6 | 1.4 | 41.6 | 1.0 | 0.02 | |
-6.9 | 0.9 | 72.9 | 1.0 | 17.9 | 1.3 | 21.8 | 1.5 | 25.3 | 1.6 | 28.3 | 1.6 | 32.8 | 1.6 | 36.2 | 1.4 | 41.2 | 1.0 | 0.019 | |
6.6 | 0.9 | 75.4 | 1.3 | 19.4 | 0.6 | 22.5 | 1.0 | 25.4 | 1.2 | 28.1 | 1.3 | 32.3 | 1.4 | 35.5 | 1.3 | 40.6 | 1.0 | 0.015 | |
26.0 | 0.9 | 69.9 | 1.2 | 17.9 | 1.4 | 22.4 | 1.7 | 26.2 | 1.7 | 29.2 | 1.6 | 33.6 | 1.4 | 36.8 | 1.3 | 41.7 | 1.0 | 0.015 | |
22.1 | 0.9 | 72.9 | 1.2 | 19.1 | 1.3 | 23.1 | 1.5 | 26.5 | 1.5 | 29.2 | 1.4 | 33.4 | 1.3 | 36.4 | 1.2 | 41.0 | 0.9 | 0.018 | |
-5.7 | 0.9 | 71.3 | 1.2 | 18.1 | 0.9 | 21.6 | 1.3 | 24.9 | 1.5 | 27.9 | 1.6 | 32.5 | 1.6 | 36.0 | 1.5 | 41.4 | 1.1 | 0.02 | |
-6.9 | 0.9 | 74.7 | 1.1 | 17.8 | 0.7 | 20.9 | 1.1 | 24.0 | 1.3 | 26.8 | 1.4 | 31.4 | 1.5 | 34.8 | 1.4 | 40.2 | 1.1 | 0.019 | |
24.4 | 0.9 | 67.6 | 0.9 | 15.3 | 1.4 | 20.1 | 1.8 | 24.3 | 1.9 | 27.8 | 1.9 | 33.0 | 1.7 | 36.7 | 1.6 | 42.2 | 1.1 | 0.018 | |
30.6 | 0.9 | 66.8 | 1.0 | 16.2 | 1.4 | 20.8 | 1.8 | 24.9 | 1.9 | 28.3 | 1.8 | 33.4 | 1.7 | 37.0 | 1.5 | 42.4 | 1.1 | 0.013 | |
-2.2 | 0.9 | 70.2 | 1.4 | 19.3 | 1.3 | 23.6 | 1.5 | 27.1 | 1.5 | 29.8 | 1.4 | 33.9 | 1.3 | 36.9 | 1.2 | 41.6 | 0.9 | 0.014 | |
-1.6 | 0.9 | 69.3 | 1.4 | 19.7 | 1.5 | 24.2 | 1.5 | 27.7 | 1.4 | 30.3 | 1.3 | 34.2 | 1.2 | 37.0 | 1.1 | 41.5 | 0.9 | 0.024 | |
-52.0 | 0.4 | 70.9 | 0.9 | 17.5 | 1.2 | 21.7 | 1.6 | 25.5 | 1.8 | 28.9 | 1.9 | 34.3 | 1.9 | 38.4 | 1.8 | 44.8 | 1.3 | 0.014 | |
-45.0 | 0.9 | 73.5 | 1.3 | 18.9 | 0.6 | 22.4 | 1.2 | 26.0 | 1.5 | 29.2 | 1.7 | 34.6 | 1.8 | 38.6 | 1.7 | 44.9 | 1.3 | 0.014 | |
-35.8 | 0.9 | 70.8 | 1.6 | 20.7 | 1.1 | 24.6 | 1.2 | 28.0 | 1.3 | 31.0 | 1.4 | 35.7 | 1.4 | 39.3 | 1.4 | 45.0 | 1.2 | 0.012 | |
-40.6 | 0.9 | 69.6 | 1.6 | 20.6 | 1.6 | 25.3 | 1.6 | 29.1 | 1.5 | 32.0 | 1.4 | 36.5 | 1.3 | 39.9 | 1.3 | 45.3 | 1.0 | 0.012 | |
-22.3 | 0.9 | 68.5 | 1.1 | 17.4 | 1.4 | 22.1 | 1.7 | 26.3 | 1.9 | 29.9 | 1.9 | 35.5 | 1.8 | 39.6 | 1.7 | 45.9 | 1.3 | 0.011 | |
-19.0 | 0.9 | 65.6 | 0.9 | 15.2 | 1.5 | 20.4 | 2.1 | 25.2 | 2.2 | 29.3 | 2.2 | 35.5 | 2.1 | 39.9 | 1.9 | 46.6 | 1.4 | 0.01 | |
-30.1 | 0.9 | 72.6 | 1.8 | 21.5 | 0.7 | 25.0 | 0.9 | 28.2 | 1.1 | 31.0 | 1.2 | 35.6 | 1.4 | 39.1 | 1.4 | 44.9 | 1.2 | 0.011 | |
-24.2 | 0.9 | 68.0 | 1.2 | 18.0 | 1.6 | 23.1 | 1.8 | 27.4 | 1.8 | 30.9 | 1.8 | 36.1 | 1.7 | 39.8 | 1.6 | 45.8 | 1.2 | 0.01 | |
-8.1 | 0.9 | 75.7 | 1.5 | 20.8 | 1.4 | 25.5 | 1.7 | 29.7 | 1.8 | 33.3 | 1.8 | 39.1 | 1.8 | 43.4 | 1.7 | 50.2 | 1.3 | 0.018 | |
-10.7 | 0.9 | 72.5 | 1.5 | 20.8 | 1.4 | 25.6 | 1.6 | 29.7 | 1.7 | 33.3 | 1.8 | 39.0 | 1.8 | 43.2 | 1.7 | 50.0 | 1.4 | 0.018 | |
-11.5 | 0.9 | 79.5 | 1.6 | 22.0 | 0.9 | 26.2 | 1.4 | 30.1 | 1.6 | 33.4 | 1.6 | 38.7 | 1.6 | 42.7 | 1.6 | 49.1 | 1.3 | 0.011 | |
-17.6 | 0.9 | 78.7 | 1.5 | 21.2 | 1.2 | 25.7 | 1.6 | 29.7 | 1.7 | 33.1 | 1.7 | 38.5 | 1.7 | 42.6 | 1.6 | 49.1 | 1.3 | 0.014 | |
-13.8 | 0.9 | 80.4 | 1.4 | 21.0 | 0.9 | 25.1 | 1.4 | 29.0 | 1.6 | 32.4 | 1.7 | 37.9 | 1.8 | 42.1 | 1.7 | 48.8 | 1.4 | 0.012 | |
-14.7 | 0.9 | 77.9 | 1.7 | 22.7 | 1.1 | 27.0 | 1.4 | 30.7 | 1.5 | 33.9 | 1.5 | 38.9 | 1.6 | 42.8 | 1.5 | 49.1 | 1.3 | 0.011 | |
-22.9 | 0.9 | 74.6 | 1.6 | 21.8 | 1.2 | 26.1 | 1.5 | 29.9 | 1.6 | 33.3 | 1.6 | 38.6 | 1.6 | 42.7 | 1.6 | 49.1 | 1.3 | 0.014 | |
-7.3 | 0.9 | 76.1 | 1.6 | 21.4 | 1.1 | 25.7 | 1.5 | 29.7 | 1.7 | 33.2 | 1.8 | 38.8 | 1.7 | 42.9 | 1.6 | 49.5 | 1.2 | 0.016 | |
-1.3 | 0.9 | 77.6 | 1.5 | 21.2 | 1.0 | 25.3 | 1.4 | 29.2 | 1.6 | 32.7 | 1.7 | 38.3 | 1.8 | 42.5 | 1.7 | 49.2 | 1.3 | 0.011 | |
-8.6 | 0.9 | 75.5 | 1.6 | 21.5 | 1.2 | 25.8 | 1.5 | 29.7 | 1.6 | 33.1 | 1.6 | 38.5 | 1.6 | 42.6 | 1.6 | 49.2 | 1.3 | 0.016 | |
-61.3 | 0.9 | 76.3 | 1.5 | 20.9 | 1.4 | 25.9 | 1.8 | 30.6 | 2.0 | 34.6 | 2.0 | 41.0 | 2.0 | 45.9 | 1.9 | 53.5 | 1.5 | 0.009 | |
-65.4 | 0.3 | 74.2 | 1.6 | 21.8 | 1.5 | 26.9 | 1.8 | 31.5 | 1.9 | 35.4 | 1.9 | 41.5 | 1.9 | 46.1 | 1.9 | 53.6 | 1.5 | 0.01 | |
-51.9 | 0.9 | 73.5 | 1.9 | 22.6 | 1.2 | 26.9 | 1.4 | 31.1 | 1.6 | 34.9 | 1.8 | 41.2 | 1.9 | 46.1 | 1.9 | 53.8 | 1.5 | 0.01 | |
21.2 | 0.9 | 80.6 | 1.5 | 21.1 | 1.2 | 25.4 | 1.4 | 29.2 | 1.5 | 32.3 | 1.6 | 37.2 | 1.5 | 40.7 | 1.4 | 46.1 | 1.1 | 0.03 | |
19.2 | 0.9 | 76.7 | 1.7 | 22.4 | 1.3 | 26.8 | 1.5 | 30.5 | 1.5 | 33.6 | 1.5 | 38.2 | 1.4 | 41.6 | 1.2 | 46.6 | 0.9 | 0.033 | |
16.0 | 0.9 | 76.2 | 1.8 | 23.1 | 1.5 | 27.6 | 1.5 | 31.3 | 1.4 | 34.3 | 1.3 | 38.6 | 1.2 | 41.8 | 1.1 | 46.6 | 0.9 | 0.033 | |
-25.7 | 0.9 | 82.3 | 1.4 | 20.7 | 1.1 | 24.9 | 1.5 | 28.8 | 1.7 | 32.2 | 1.7 | 37.3 | 1.6 | 41.0 | 1.5 | 46.5 | 1.1 | 0.019 | |
-27.2 | 0.9 | 79.5 | 1.6 | 22.1 | 1.2 | 26.4 | 1.5 | 30.2 | 1.6 | 33.3 | 1.6 | 38.1 | 1.4 | 41.5 | 1.3 | 46.6 | 1.0 | 0.026 | |
-31.3 | 0.9 | 78.3 | 1.4 | 21.1 | 1.5 | 25.8 | 1.9 | 29.9 | 1.9 | 33.3 | 1.8 | 38.3 | 1.5 | 41.8 | 1.3 | 46.8 | 0.9 | 0.033 | |
-2.7 | 0.9 | 76.9 | 1.4 | 19.8 | 1.4 | 24.7 | 1.8 | 29.1 | 1.9 | 32.7 | 1.9 | 38.0 | 1.7 | 41.8 | 1.5 | 47.3 | 1.1 | 0.018 | |
-11.9 | 0.9 | 82.0 | 2.1 | 25.1 | 0.7 | 29.0 | 1.1 | 32.7 | 1.4 | 35.8 | 1.4 | 40.8 | 1.5 | 44.5 | 1.4 | 50.2 | 1.1 | 0.012 | |
-15.3 | 0.9 | 81.6 | 1.7 | 23.6 | 1.3 | 28.0 | 1.6 | 32.0 | 1.7 | 35.3 | 1.7 | 40.4 | 1.6 | 44.2 | 1.5 | 50.1 | 1.2 | 0.013 | |
-19.8 | 0.9 | 78.9 | 2.0 | 24.9 | 1.6 | 29.7 | 1.5 | 33.5 | 1.4 | 36.5 | 1.3 | 41.1 | 1.3 | 44.6 | 1.3 | 50.2 | 1.1 | 0.013 | |
-9.8 | 0.9 | 83.5 | 1.7 | 23.0 | 1.5 | 28.2 | 1.8 | 32.9 | 2.0 | 36.9 | 2.0 | 43.1 | 1.9 | 47.7 | 1.8 | 54.7 | 1.4 | 0.014 | |
-14.4 | 0.9 | 80.9 | 1.9 | 24.2 | 1.4 | 29.2 | 1.7 | 33.7 | 1.8 | 37.4 | 1.8 | 43.3 | 1.8 | 47.8 | 1.7 | 54.7 | 1.4 | 0.014 | |
6.8 | 0.9 | 88.5 | 1.9 | 25.2 | 1.6 | 30.4 | 1.8 | 34.8 | 1.8 | 38.4 | 1.8 | 44.0 | 1.7 | 48.1 | 1.6 | 54.5 | 1.2 | 0.014 | |
4.6 | 0.9 | 88.2 | 1.7 | 24.2 | 1.3 | 29.1 | 1.8 | 33.5 | 1.9 | 37.3 | 1.9 | 43.1 | 1.9 | 47.4 | 1.8 | 54.1 | 1.3 | 0.013 | |
4.1 | 0.9 | 86.9 | 2.0 | 26.5 | 1.3 | 31.3 | 1.6 | 35.4 | 1.7 | 38.9 | 1.7 | 44.2 | 1.6 | 48.2 | 1.5 | 54.4 | 1.2 | 0.029 | |
-43.3 | 0.9 | 84.2 | 2.0 | 25.7 | 1.6 | 31.2 | 1.9 | 36.1 | 2.0 | 40.2 | 2.0 | 46.7 | 2.0 | 51.5 | 1.9 | 59.0 | 1.4 | 0.029 | |
-47.7 | 0.9 | 82.4 | 2.1 | 26.9 | 1.6 | 32.3 | 1.9 | 37.1 | 1.9 | 41.1 | 1.9 | 47.3 | 1.9 | 51.9 | 1.8 | 59.2 | 1.4 | 0.012 | |
-28.7 | 0.9 | 86.8 | 2.0 | 25.6 | 1.5 | 30.4 | 1.7 | 34.5 | 1.6 | 37.8 | 1.5 | 42.7 | 1.4 | 46.2 | 1.2 | 51.4 | 0.9 | 0.013 | |
-27.5 | 0.9 | 88.3 | 2.4 | 27.2 | 1.0 | 31.1 | 0.9 | 34.5 | 1.0 | 37.4 | 1.2 | 42.2 | 1.3 | 45.7 | 1.3 | 51.2 | 1.0 | 0.013 | |
-32.0 | 0.9 | 86.9 | 2.0 | 25.2 | 1.3 | 30.0 | 1.6 | 34.0 | 1.6 | 37.3 | 1.6 | 42.3 | 1.5 | 45.9 | 1.3 | 51.3 | 1.0 | 0.011 | |
-3.8 | 0.9 | 85.3 | 1.8 | 23.6 | 1.2 | 28.6 | 1.7 | 33.1 | 1.8 | 36.8 | 1.8 | 42.3 | 1.7 | 46.2 | 1.5 | 51.9 | 1.1 | 0.011 | |
-64.0 | 0.9 | 86.9 | 2.4 | 28.7 | 1.6 | 33.8 | 1.7 | 38.1 | 1.7 | 41.6 | 1.6 | 46.8 | 1.4 | 50.5 | 1.2 | 56.0 | 0.9 | 0.014 | |
-61.7 | 0.9 | 89.7 | 2.7 | 29.4 | 0.7 | 33.3 | 1.0 | 37.0 | 1.3 | 40.2 | 1.4 | 45.5 | 1.5 | 49.4 | 1.4 | 55.5 | 1.1 | 0.014 | |
-69.0 | 0.9 | 85.8 | 2.4 | 28.3 | 1.7 | 33.8 | 1.8 | 38.2 | 1.7 | 41.8 | 1.6 | 47.0 | 1.3 | 50.6 | 1.2 | 56.1 | 0.9 | 0.014 | |
-40.2 | 0.9 | 82.3 | 2.7 | 28.9 | 2.0 | 34.9 | 1.9 | 39.6 | 1.7 | 43.2 | 1.4 | 48.2 | 1.1 | 51.6 | 1.0 | 56.8 | 0.8 | 0.013 | |
-28.1 | 0.9 | 98.0 | 3.3 | 34.9 | 1.2 | 40.1 | 1.4 | 44.7 | 1.5 | 48.5 | 1.5 | 54.4 | 1.5 | 58.7 | 1.5 | 65.4 | 1.1 | 0.026 | |
-31.2 | 0.9 | 97.2 | 3.6 | 36.2 | 1.7 | 41.9 | 1.4 | 46.3 | 1.2 | 49.8 | 1.1 | 55.1 | 1.2 | 59.1 | 1.3 | 65.5 | 1.1 | 0.026 | |
-31.1 | 0.9 | 97.0 | 3.6 | 36.5 | 1.7 | 42.4 | 1.7 | 47.2 | 1.6 | 51.0 | 1.4 | 56.5 | 1.2 | 60.4 | 1.1 | 66.3 | 0.9 | 0.026 | |
-15.6 | 0.9 | 95.3 | 3.9 | 38.2 | 4.7 | 48.4 | 3.6 | 54.4 | 1.5 | 57.5 | 0.2 | 60.5 | -0.5 | 62.5 | -0.2 | 66.3 | 0.3 | 0.014 | |
-15.8 | 0.9 | 103.5 | 3.1 | 35.6 | 1.7 | 41.5 | 1.8 | 46.2 | 1.8 | 50.0 | 1.6 | 55.5 | 1.4 | 59.4 | 1.3 | 65.3 | 0.9 | 0.014 | |
109.9 | 0.4 | 58.9 | 1.1 | 17.0 | 1.0 | 19.7 | 0.9 | 21.4 | 0.8 | 22.8 | 0.7 | 24.8 | 0.7 | 26.3 | 0.7 | 28.9 | 0.5 | 0.014 | |
130.2 | 0.9 | 67.3 | 1.1 | 17.2 | 1.1 | 20.4 | 1.1 | 22.8 | 1.0 | 24.7 | 1.0 | 27.5 | 1.0 | 29.6 | 0.9 | 32.9 | 0.7 | 0.016 | |
118.7 | 0.9 | 70.3 | 1.2 | 18.7 | 0.9 | 21.2 | 0.9 | 23.3 | 0.9 | 25.0 | 0.9 | 27.6 | 0.9 | 29.7 | 0.9 | 32.9 | 0.7 | 0.021 | |
69.0 | 0.9 | 66.2 | 1.1 | 17.2 | 1.2 | 20.9 | 1.3 | 23.9 | 1.3 | 26.3 | 1.3 | 30.1 | 1.3 | 32.8 | 1.2 | 37.2 | 0.9 | 0.013 | |
76.7 | 0.9 | 65.2 | 1.1 | 17.5 | 1.1 | 21.0 | 1.3 | 23.9 | 1.3 | 26.3 | 1.3 | 30.1 | 1.3 | 32.9 | 1.2 | 37.4 | 0.9 | 0.015 | |
76.8 | 0.9 | 71.9 | 1.1 | 18.8 | 1.2 | 22.6 | 1.4 | 25.8 | 1.5 | 28.5 | 1.5 | 32.8 | 1.5 | 36.1 | 1.4 | 41.2 | 1.1 | 0.02 | |
76.2 | 0.9 | 69.6 | 1.2 | 18.8 | 1.4 | 23.1 | 1.6 | 26.6 | 1.6 | 29.5 | 1.6 | 33.9 | 1.5 | 37.2 | 1.4 | 42.3 | 1.1 | 0.015 | |
86.4 | 0.9 | 68.3 | 1.3 | 18.7 | 1.8 | 23.7 | 1.9 | 27.7 | 1.7 | 30.7 | 1.5 | 34.8 | 1.2 | 37.7 | 1.0 | 42.1 | 0.8 | 0.015 | |
40.1 | 0.8 | 69.2 | 1.3 | 19.5 | 1.4 | 23.9 | 1.6 | 27.7 | 1.6 | 30.9 | 1.7 | 35.9 | 1.7 | 39.7 | 1.6 | 45.8 | 1.2 | 0.011 | |
38.5 | 0.9 | 69.7 | 1.2 | 18.9 | 1.2 | 23.2 | 1.6 | 27.0 | 1.7 | 30.3 | 1.8 | 35.6 | 1.8 | 39.5 | 1.7 | 45.8 | 1.3 | 0.012 | |
26.5 | 0.9 | 65.8 | 1.3 | 18.5 | 1.9 | 24.0 | 2.3 | 28.7 | 2.2 | 32.4 | 1.9 | 37.6 | 1.5 | 41.1 | 1.3 | 46.6 | 1.0 | 0.012 | |
32.9 | 0.9 | 72.0 | 1.3 | 19.9 | 1.4 | 24.8 | 1.9 | 29.3 | 2.0 | 33.1 | 2.1 | 39.1 | 2.0 | 43.6 | 1.9 | 50.6 | 1.5 | 0.013 | |
33.3 | 0.9 | 70.2 | 1.2 | 19.6 | 1.7 | 24.9 | 2.0 | 29.5 | 2.1 | 33.3 | 2.1 | 39.2 | 2.0 | 43.6 | 1.9 | 50.6 | 1.5 | 0.02 | |
59.3 | 0.9 | 74.5 | 1.5 | 20.6 | 1.4 | 25.4 | 1.7 | 29.6 | 1.8 | 33.2 | 1.8 | 38.8 | 1.8 | 43.1 | 1.8 | 49.9 | 1.4 | 0.014 | |
49.8 | 0.9 | 75.5 | 1.4 | 20.7 | 1.2 | 25.3 | 1.6 | 29.5 | 1.8 | 33.1 | 1.9 | 38.7 | 1.9 | 43.0 | 1.8 | 49.8 | 1.4 | 0.011 | |
53.8 | 0.9 | 74.4 | 1.4 | 20.3 | 1.0 | 24.5 | 1.5 | 28.5 | 1.8 | 32.1 | 1.9 | 38.1 | 2.0 | 42.6 | 1.9 | 49.7 | 1.5 | 0.014 | |
0.0 | 0.1 | 73.2 | 1.5 | 20.8 | 1.5 | 26.1 | 1.9 | 30.9 | 2.0 | 35.0 | 2.1 | 41.5 | 2.1 | 46.5 | 2.0 | 54.4 | 1.6 | 0.01 | |
-1.5 | 0.3 | 73.3 | 1.3 | 20.3 | 1.3 | 25.3 | 1.9 | 30.0 | 2.1 | 34.2 | 2.3 | 41.0 | 2.3 | 46.2 | 2.2 | 54.2 | 1.7 | 0.01 | |
-2.7 | 0.2 | 70.7 | 1.5 | 21.1 | 1.3 | 26.0 | 1.7 | 30.5 | 2.0 | 34.6 | 2.1 | 41.2 | 2.2 | 46.2 | 2.1 | 54.2 | 1.6 | 0.01 | |
-4.1 | 0.2 | 70.2 | 1.5 | 21.1 | 1.4 | 26.1 | 1.8 | 30.8 | 2.0 | 34.8 | 2.1 | 41.3 | 2.2 | 46.3 | 2.1 | 54.3 | 1.6 | 0.01 | |
19.3 | 0.9 | 78.5 | 1.7 | 23.0 | 1.6 | 28.5 | 2.0 | 33.6 | 2.2 | 37.9 | 2.2 | 44.9 | 2.2 | 50.2 | 2.2 | 58.6 | 1.7 | 0.01 | |
16.6 | 0.9 | 79.0 | 1.5 | 21.9 | 1.5 | 27.2 | 2.0 | 32.3 | 2.3 | 36.8 | 2.4 | 44.0 | 2.4 | 49.6 | 2.3 | 58.3 | 1.8 | 0.011 | |
17.8 | 0.9 | 76.4 | 1.6 | 23.1 | 1.8 | 28.9 | 2.1 | 34.0 | 2.2 | 38.3 | 2.2 | 45.1 | 2.2 | 50.3 | 2.1 | 58.6 | 1.7 | 0.01 | |
13.0 | 0.9 | 76.2 | 1.4 | 21.7 | 1.1 | 26.6 | 1.9 | 31.6 | 2.3 | 36.1 | 2.4 | 43.5 | 2.5 | 49.2 | 2.4 | 58.1 | 1.8 | 0.011 | |
-30.0 | 0.1 | 73.7 | 2.0 | 24.0 | 1.5 | 29.7 | 2.0 | 35.2 | 2.2 | 39.9 | 2.3 | 47.7 | 2.4 | 53.7 | 2.4 | 63.1 | 1.9 | 0.009 | |
-32.0 | 0.4 | 71.2 | 1.9 | 23.9 | 2.0 | 30.2 | 2.3 | 35.8 | 2.3 | 40.6 | 2.3 | 48.1 | 2.3 | 53.8 | 2.3 | 63.0 | 1.8 | 0.009 |
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''' | |
Created on Aug 20, 2014 | |
@author: nickvandewiele | |
''' | |
import csv, os | |
import numpy as np | |
from rmgpy.data.thermo import ThermoDatabase, ThermoLibrary | |
path_to_RMG_thermo_db = '/path/to/RMG-database/input/thermo/' | |
def adjust_non_zero(number): | |
return 0.05 if (number == 0.0) else number | |
def parse_uncertainty_data(): | |
''' | |
Returns: | |
array with each element a species of the database | |
Element is a dictionary with 3 keys: | |
1) 'H' | |
2) 'S' | |
3) 'Cp' | |
The 'Cp' key has a value that is an array of 7 uncertainties | |
(300, 400, 500, 600, 800, 1000, 1500)K | |
The other keys have one uncertainty. | |
Assumes that units of uncertainty are in cal, mol, K. | |
''' | |
uncertainty_data = [] | |
with open("goldsmith_parsed.tsv") as tsv: | |
for line in csv.reader(tsv, delimiter="\t"): | |
uncertainty = {} | |
uncertainty['H'] = adjust_non_zero(float(line[1])) | |
uncertainty['S'] = adjust_non_zero(float(line[3])) | |
temp = [line[5],line[7],line[9],line[11], line[13],line[15],line[17]] | |
temp = np.array([adjust_non_zero(float(t)) for t in temp]) | |
uncertainty['Cp'] = temp | |
uncertainty_data.append(uncertainty) | |
return uncertainty_data | |
def add_uncertainty_data(uncertainty_data, new_lib_name): | |
''' | |
The indeces in the original DFT_QCI_thermo library correspond to the number in the original paper | |
(J.Phys.Chem.A 2012 116 9033 9057) | |
until index 33. Species 33 in the original paper is not included (C2, singlet), but the indeces | |
in the thermo library continued counting. | |
Therefore, I updated the indeces of the newly created thermo library by omitting index 33. | |
''' | |
global path_to_RMG_thermo_db | |
thermoLibraryName = 'DFT_QCI_thermo' | |
t = ThermoDatabase() | |
t.load(path_to_RMG_thermo_db, [thermoLibraryName], depository=False) | |
lib = t.libraries[thermoLibraryName] | |
index_where_offset_starts = 33 | |
for entry in lib.entries.values(): | |
index = entry.index | |
data = entry.data | |
if index < index_where_offset_starts: | |
index_of_uncertainty_data = index-1 | |
else: | |
index_of_uncertainty_data = index | |
entry.index = index+1 | |
data.H298.uncertainty = uncertainty_data[index_of_uncertainty_data]['H'] | |
data.S298.uncertainty = uncertainty_data[index_of_uncertainty_data]['S'] | |
data.Cpdata.uncertainty = uncertainty_data[index_of_uncertainty_data]['Cp'] | |
updated_lib_path = os.path.join(path_to_RMG_thermo_db, 'libraries', new_lib_name+'.py') | |
lib.save(updated_lib_path) | |
print 'Updated library saved to: {0}'.format(updated_lib_path) | |
def verify(new_lib_name): | |
global path_to_RMG_thermo_db | |
t = ThermoDatabase() | |
t.load(path_to_RMG_thermo_db, [new_lib_name], depository=False) | |
assert isinstance(t.libraries[new_lib_name], ThermoLibrary) | |
assert len(t.libraries[new_lib_name].entries.keys()) != 0 | |
print 'Checked!' | |
if __name__ == '__main__': | |
uncertainty_data = parse_uncertainty_data() | |
print 'Uncertainty data parsed!' | |
new_lib_name = 'DFT_QCI_thermo_new' | |
add_uncertainty_data(uncertainty_data, new_lib_name) | |
verify(new_lib_name) | |
print 'Done!' |
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