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Last change
on this file since 4aef8a was 139f8c, checked in by Frederik Heber <heber@…>, 17 years ago |
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corrected number of valence orbitals for Calcium (2 -> 4) and inserted typical bond distance and angle (first taken from bpti, second guessed)
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-
Property mode
set to
100644
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File size:
180 bytes
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| Line | |
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| 1 | 1 180 -1 -1
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| 2 | 5 180 131.0 109.2
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| 3 | 6 180 120 109.47
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| 4 | 7 180 110 106.67
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| 5 | 8 180 104.5 -1
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| 6 | 14 180 120 109.47
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| 7 | 15 180 -1 -1
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| 8 | 16 180 -1 -1
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| 9 | 17 180 -1 -1
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| 10 | 20 180 120 109.47
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| 11 | 34 180 -1 -1
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| 12 | 35 180 -1 -1
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