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Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 Candidate_v1.7.0 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable

Last change on this file since 5be798 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 100644

File size: 4.1 KB

Rev	Line
[14de469]	1	# Covalent radius of each element in Angstroem from CSD (binding is: [Rcov(A)+Rcov(B)-t,Rcov(A)+Rcov(B)+t] with t = 0.4A
	2	#Element Name Symbol Period Group Block Atomic Number AtomicWeight Covalent Radius vdW Radius
	3	Hydrogen H 1 1 s 1 1.008 0.23 1.09
[4eb4fe]	4	Helium He 1 18 p 2 4.003 1.5 1.4
[14de469]	5	Lithium Li 2 1 s 3 6.941 0.68 1.82
[4eb4fe]	6	Beryllium Be 2 2 s 4 9.012 0.35 2
	7	Boron B 2 13 p 5 10.811 0.83 2
	8	Carbon C 2 14 p 6 12.011 0.68 1.7
[14de469]	9	Nitrogen N 2 15 p 7 14.007 0.68 1.55
	10	Oxygen O 2 16 p 8 15.999 0.68 1.52
	11	Fluorine F 2 17 p 9 18.998 0.64 1.47
[4eb4fe]	12	Neon Ne 2 18 p 10 20.18 1.5 1.54
[14de469]	13	Sodium Na 3 1 s 11 22.991 0.97 2.27
[4eb4fe]	14	Magnesium Mg 3 2 s 12 24.305 1.1 1.73
	15	Aluminium Al 3 13 p 13 26.982 1.35 2
	16	Silicon Si 3 14 p 14 28.086 1.2 2.1
	17	Phosphorus P 3 15 p 15 30.974 1.05 1.8
	18	Sulphur S 3 16 p 16 32.066 1.02 1.8
[14de469]	19	Chlorine Cl 3 17 p 17 35.453 0.99 1.75
	20	Argon Ar 3 18 p 18 39.948 1.51 1.88
	21	Potassium K 4 1 s 19 39.098 1.33 2.75
[4eb4fe]	22	Calcium Ca 4 2 s 20 40.078 0.99 2
	23	Scandium Sc 4 3 d 21 44.956 1.44 2
	24	Titanium Ti 4 4 d 22 47.867 1.47 2
	25	Vanadium V 4 5 d 23 50.942 1.33 2
	26	Chromium Cr 4 6 d 24 51.996 1.35 2
	27	Manganese Mn 4 7 d 25 54.938 1.35 2
	28	Iron Fe 4 8 d 26 55.845 1.34 2
	29	Cobalt Co 4 9 d 27 58.933 1.33 2
	30	Nickel Ni 4 10 d 28 58.693 1.5 1.63
	31	Copper Cu 4 11 d 29 63.546 1.52 1.4
	32	Zinc Zn 4 12 d 30 65.39 1.45 1.39
[14de469]	33	Gallium Ga 4 13 p 31 69.723 1.22 1.87
[4eb4fe]	34	Germanium Ge 4 14 p 32 72.61 1.17 2
[14de469]	35	Arsenic As 4 15 p 33 74.922 1.21 1.85
[4eb4fe]	36	Selenium Se 4 16 p 34 78.96 1.22 1.9
[14de469]	37	Bromine Br 4 17 p 35 79.904 1.21 1.85
[4eb4fe]	38	Krypton Kr 4 18 p 36 83.8 1.5 2.02
	39	Rubidium Rb 5 1 s 37 85.468 1.47 2
	40	Strontium Sr 5 2 s 38 87.62 1.12 2
	41	Yttrium Y 5 3 d 39 88.906 1.78 2
	42	Zirconium Zr 5 4 d 40 91.224 1.56 2
	43	Niobium Nb 5 5 d 41 92.906 1.48 2
	44	Molybdenum Mo 5 6 d 42 95.94 1.47 2
	45	Technetium Tc 5 7 d 43 98 1.35 2
	46	Ruthenium Ru 5 8 d 44 101.07 1.4 2
	47	Rhodium Rh 5 9 d 45 102.906 1.45 2
	48	Palladium Pd 5 10 d 46 106.42 1.5 1.63
[14de469]	49	Silver Ag 5 11 d 47 107.868 1.59 1.72
	50	Cadmium Cd 5 12 d 48 112.411 1.69 1.58
	51	Indium In 5 13 p 49 114.818 1.63 1.93
	52	Tin Sn 5 14 p 50 118.71 1.46 2.17
[4eb4fe]	53	Antimony Sb 5 15 p 51 121.76 1.46 2
	54	Tellurium Te 5 16 p 52 127.6 1.47 2.06
	55	Iodine I 5 17 p 53 126.904 1.4 1.98
	56	Xenon Xe 5 18 p 54 131.29 1.5 2.16
	57	Caesium Cs 6 1 s 55 132.905 1.67 2
	58	Barium Ba 6 2 s 56 137.327 1.34 2
	59	Lanthanum La 6Lan 19 f 57 138.906 1.87 2
	60	Cerium Ce 6Lan 19 f 58 140.116 1.83 2
	61	Praseodymium Pr 6Lan 19 f 59 140.908 1.82 2
	62	Neodymium Nd 6Lan 19 f 60 144.24 1.81 2
	63	Promethium Pm 6Lan 19 f 61 145 1.8 2
	64	Samarium Sm 6Lan 19 f 62 150.36 1.8 2
	65	Europium Eu 6Lan 19 f 63 151.964 1.99 2
	66	Gadolinium Gd 6Lan 19 f 64 157.25 1.79 2
	67	Terbium Tb 6Lan 19 f 65 158.925 1.76 2
	68	Dysprosium Dy 6Lan 19 f 66 162.5 1.75 2
	69	Holmium Ho 6Lan 19 f 67 164.93 1.74 2
	70	Erbium Er 6Lan 19 f 68 167.26 1.73 2
	71	Thulium Tm 6Lan 19 f 69 168.934 1.72 2
	72	Ytterbium Yb 6Lan 19 f 70 173.04 1.94 2
	73	Lutetium Lu 6 3 d 71 174.967 1.72 2
	74	Hafnium Hf 6 4 d 72 178.49 1.57 2
	75	Tantalum Ta 6 5 d 73 180.948 1.43 2
	76	Tungsten W 6 6 d 74 183.84 1.37 2
	77	Rhenium Re 6 7 d 75 186.207 1.35 2
	78	Osmium Os 6 8 d 76 190.23 1.37 2
	79	Iridium Ir 6 9 d 77 192.217 1.32 2
	80	Platinum Pt 6 10 d 78 195.078 1.5 1.72
	81	Gold Au 6 11 d 79 196.967 1.5 1.66
	82	Mercury Hg 6 12 d 80 200.59 1.7 1.55
[14de469]	83	Thallium Tl 6 13 p 81 204.383 1.55 1.96
[4eb4fe]	84	Lead Pb 6 14 p 82 207.2 1.54 2.02
	85	Bismuth Bi 6 15 p 83 208.98 1.54 2
	86	Polonium Po 6 16 p 84 210 1.68 2
	87	Astatine At 6 17 p 85 210 1.21 2
	88	Radon Rn 6 18 p 86 222 1.5 2
	89	Francium Fr 7 1 s 87 223 1.5 2
	90	Radium Ra 7 2 s 88 226 1.9 2
	91	Actinium Ac 7Act 20 f 89 227 1.88 2
	92	Thorium Th 7Act 20 f 90 232.038 1.79 2
	93	Protactinium Pa 7Act 20 f 91 231.036 1.61 2
[14de469]	94	Uranium U 7Act 20 f 92 238.029 1.58 1.86
[4eb4fe]	95	Neptunium Np 7Act 20 f 93 237 1.55 2
	96	Plutonium Pu 7Act 20 f 94 244 1.53 2
	97	Americium Am 7Act 20 f 95 243 1.51 2
	98	Curium Cm 7Act 20 f 96 247 0.99 2
	99	Berkelium Bk 7Act 20 f 97 247 1.54 2
	100	Californium Cf 7Act 20 f 98 251 1.83 2
	101	Einsteinium Es 7Act 20 f 99 252 1.5 2
	102	Fermium Fm 7Act 20 f 100 257 1.5 2
	103	Mendelevium Md 7Act 20 f 101 258 1.5 2
	104	Nobelium No 7Act 20 f 102 259 1.5 2
	105	Lawrencium Lr 7 3 d 103 262 1.5 2
	106	Rutherfordium Rf 7 4 d 104 261 1.5 2
	107	Dubnium Db 7 5 d 105 262 1.5 2
	108	Seaborgium Sg 7 6 d 106 266 1.5 2
	109	Bohrium Bh 7 7 d 107 264 1.5 2
	110	Hassium Hs 7 8 d 108 269 1.5 2
	111	Meitnerium Mt 7 9 d 109 268 1.5 2
	112	Darmstadtium Ds 7 10 d 110 271 1.5 2

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