Candidate_v1.7.0
stable
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Last change
on this file since 1ca493a was 936a02, checked in by Frederik Heber <heber@…>, 14 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:
251 bytes
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| Line | |
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| 1 | # atomicnumber angles for single, double and triple bond (-1 no angle)
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| 2 | 1 180 -1 -1
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| 3 | 5 180 131.0 109.2
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| 4 | 6 180 120 109.47
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| 5 | 7 180 110 106.67
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| 6 | 8 180 104.5 -1
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| 7 | 14 180 120 109.47
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| 8 | 15 180 -1 -1
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| 9 | 16 180 -1 -1
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| 10 | 17 180 -1 -1
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| 11 | 20 180 120 109.47
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| 12 | 34 180 -1 -1
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| 13 | 35 180 -1 -1
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