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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:
597 bytes
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| 1 | # Plot of min approximated forces versus the Bond Order, created on Thu Sep 15 16:01:58 2011
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| 2 | # Order Frag.No. Type No Pos0 Pos1 Pos2 Total0 Total1 Total2
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| 3 | 1 7 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 2.559100e-06 -2.541200e-06 0.000000e+00
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| 4 | 2 6 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -3.225752e-03 -2.218898e-03 0.000000e+00
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| 5 | 3 5 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 9.936000e-07 -4.148841e-04 4.253127e-03
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| 6 | 4 4 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 1.192962e-04 -2.918533e-04 4.429048e-03
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