source: data/databases/Hbondangle.db@ 91c409

Candidate_v1.7.0 stable
Last change on this file since 91c409 was 936a02, checked in by Frederik Heber <heber@…>, 14 years ago

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.
  • Property mode set to 100755
File size: 251 bytes
RevLine 
[274d45]1# atomicnumber angles for single, double and triple bond (-1 no angle)
[14de469]21 180 -1 -1
35 180 131.0 109.2
46 180 120 109.47
57 180 110 106.67
68 180 104.5 -1
[9fc556]714 180 120 109.47
[14de469]815 180 -1 -1
916 180 -1 -1
1017 180 -1 -1
[9fc556]1120 180 120 109.47
[14de469]1234 180 -1 -1
1335 180 -1 -1
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