Candidate_v1.6.1
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Last change
on this file since a844d8 was 936a02, checked in by Frederik Heber <heber@…>, 13 years ago |
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Creating data dir for bondtables, databases, and molecules.
- Moved .db files from src/Element to data/databases.
- Added bondtable.dat from VSpeShape (kudos Christian Neuen) to data/bondtables
as an initial bond table from geometry optimization of bielemental systems.
- Added some abitrary molecules to data/molecules.
- Added src/documentation/data.dox to explain purpose of the folder.
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Property mode
set to
100755
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File size:
282 bytes
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| 1 | #atomic number bond distances for single, double and triple bond (-1 no bond)
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| 2 | 1 0.74 -1 -1
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| 3 | 2 0.77429209 -1 -1
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| 4 | 5 1.23 1.19 1.18
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| 5 | 6 1.09 1.076 1.06
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| 6 | 7 1.04 1.02 1.01
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| 7 | 8 0.96 0.957 -1
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| 8 | 14 1.48 1.48 1.48
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| 9 | 15 1.42 -1 -1
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| 10 | 16 1.35 -1 -1
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| 11 | 17 1.29 -1 -1
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| 12 | 20 1.09 1.09 -1
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| 13 | 34 1.47 -1 -1
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| 14 | 35 1.44 -1 -1
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