Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_levmar
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since 4464ef was 936a02, checked in by Frederik Heber <heber@…>, 13 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
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File size:
282 bytes
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| Line | |
|---|
| 1 | #atomic number bond distances for single, double and triple bond (-1 no bond)
|
|---|
| 2 | 1 0.74 -1 -1
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|---|
| 3 | 2 0.77429209 -1 -1
|
|---|
| 4 | 5 1.23 1.19 1.18
|
|---|
| 5 | 6 1.09 1.076 1.06
|
|---|
| 6 | 7 1.04 1.02 1.01
|
|---|
| 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
|
|---|
| 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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