Candidate_v1.6.1
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Last change
on this file was 878044, checked in by Frederik Heber <heber@…>, 13 years ago |
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Added (simple) regression tests for joiner and analyzer for heptan.
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-
Property mode
set to
100755
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File size:
418 bytes
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| Rev | Line | |
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| [038713] | 1 | 12
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| 2 | Benzene molecule
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| 3 | H -1.6271 0.0000 -0.0007
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| 4 | C -0.5471 0.0001 -0.0015
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| 5 | C 0.1541 1.2073 0.0011
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| 6 | C 0.1544 -1.2075 0.0010
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| 7 | C 1.5338 1.2000 0.0007
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| 8 | C 1.5336 -1.2001 0.0007
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| 9 | C 2.2223 0.0002 -0.0021
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| 10 | H -0.3822 2.1448 0.0029
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| 11 | H -0.3819 -2.1449 0.0036
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| 12 | H 2.0775 2.1332 0.0024
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| 13 | H 2.0774 -2.1333 0.0026
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| 14 | H 3.3023 0.0002 -0.0027
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