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Last change
on this file since 88bb6b was 878044, checked in by Frederik Heber <heber@…>, 15 years ago |
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Added (simple) regression tests for joiner and analyzer for heptan.
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-
Property mode
set to
100644
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File size:
812 bytes
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| Rev | Line | |
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| [878044] | 1 | # Plot of fragment energy of each Fragment No vs. Bond Order, created on Thu Sep 15 16:01:58 2011
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| 2 |
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| 3 | #Order Frag.No. Time Total
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| 4 | 1 7 0.000000e+00 -3.997674e+01
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| 5 | 1 6 0.000000e+00 -3.997674e+01
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| 6 | 1 5 0.000000e+00 -3.997674e+01
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| 7 | 1 4 0.000000e+00 -3.997674e+01
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| 8 | 1 3 0.000000e+00 -3.997674e+01
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| 9 | 1 2 0.000000e+00 -3.997674e+01
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| 10 | 1 1 0.000000e+00 -3.997674e+01
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| 11 | 2 13 0.000000e+00 1.160490e+00
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| 12 | 2 12 0.000000e+00 1.160490e+00
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| 13 | 2 11 0.000000e+00 1.160488e+00
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| 14 | 2 10 0.000000e+00 1.160488e+00
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| 15 | 2 9 0.000000e+00 1.160490e+00
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| 16 | 2 8 0.000000e+00 1.160490e+00
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| 17 | 3 18 0.000000e+00 -2.668738e-03
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| 18 | 3 17 0.000000e+00 -2.668736e-03
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| 19 | 3 16 0.000000e+00 -2.668679e-03
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| 20 | 3 15 0.000000e+00 -2.668676e-03
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| 21 | 3 14 0.000000e+00 -2.668802e-03
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| 22 | 4 22 0.000000e+00 6.148974e-04
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| 23 | 4 21 0.000000e+00 6.149065e-04
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| 24 | 4 20 0.000000e+00 6.149083e-04
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| 25 | 4 19 0.000000e+00 6.149090e-04
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