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Last change
on this file since eec6c8 was 139f8c, checked in by Frederik Heber <heber@…>, 17 years ago |
|
corrected number of valence orbitals for Calcium (2 -> 4) and inserted typical bond distance and angle (first taken from bpti, second guessed)
|
-
Property mode
set to
100644
|
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File size:
204 bytes
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| Line | |
|---|
| 1 | 1 0.74 -1 -1
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|---|
| 2 | 2 0.77429209 -1 -1
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| 3 | 5 1.23 1.19 1.18
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| 4 | 6 1.09 1.076 1.06
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| 5 | 7 1.04 1.02 1.01
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| 6 | 8 0.96 0.957 -1
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| 7 | 14 1.48 1.48 1.48
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| 8 | 15 1.42 -1 -1
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| 9 | 16 1.35 -1 -1
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| 10 | 17 1.29 -1 -1
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| 11 | 20 1.09 1.09 -1
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| 12 | 34 1.47 -1 -1
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| 13 | 35 1.44 -1 -1
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|---|
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