Candidate_v1.7.1
stable
v1.7.1
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Last change
on this file 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
100644
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File size:
735 bytes
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| Rev | Line | |
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| [936a02] | 1 | HEADER WRS Oxirane
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| 2 | COMPND Oxirane
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| 3 | ATOM 1 O ??? 1 1.233 0.000 0.000
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| 4 | ATOM 2 C ??? 1 0.000 0.735 0.000
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| 5 | ATOM 3 H ??? 1 -0.213 1.266 0.920
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| 6 | ATOM 4 H ??? 1 -0.213 1.266 -0.920
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| 7 | ATOM 5 C ??? 1 0.000 -0.735 0.000
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| 8 | ATOM 6 H ??? 1 -0.213 -1.266 0.920
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| 9 | ATOM 7 H ??? 1 -0.213 -1.266 -0.920
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| 10 | CONECT 1 2 5
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| 11 | CONECT 2 3 4 5
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| 12 | CONECT 5 6 7
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| 13 | END
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