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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:
275 bytes
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| Rev | Line | |
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| [878044] | 1 | # Plot of error between approximated and full energies energies versus the Bond Order, created on Thu Sep 15 16:01:58 2011
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| 2 | #Order Frag.No. Time Total
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| 3 | 1 7 0.000000e+00 -3.184219e-02
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| 4 | 2 6 0.000000e+00 -6.167795e-03
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| 5 | 3 5 0.000000e+00 -6.216997e-03
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| 6 | 4 4 0.000000e+00 -6.207928e-03
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