annotate CADDSuite/data/OpenBabel/element.txt @ 0:bac3c274238f

Migrated tool version 0.93 from old tool shed archive to new tool shed repository

##############################################################################
#                                                                            #
#	                Open Babel file: element.txt                         #
#                                                                            #
#  Some portions Copyright (c) 2001-2009 Geoffrey R. Hutchison               #
#  Part of the Open Babel package, under the GNU General Public License (GPL)#
#                                                                            #
#  Created from the Blue Obelisk Cheminformatics Data Repository             #
#  Direct Source: http://www.blueobelisk.org/                                #
#       http://www.blueobelisk.org/repos/blueobelisk/elements.xml            #
#  (includes furhter bibliographic citation information)                     #
#                                                                            #
#  Allred and Rochow Electronegativity from:                                 #
#  http://www.hull.ac.uk/chemistry/electroneg.php?type=Allred-Rochow         #
#                                                                            #
#  Columns represent:  (used by data.cpp:OBElementTable and OBElement)       #
#   - atomic number (used as an index to the vector as well)                 #
#   - elemental symbol							     #
#   - Allred and Rochow electronegativity  0.0 if unknown		     #
#   - covalent radii (in Angstrom)         1.6 if unknown		     #
#       from http://dx.doi.org/10.1039/b801115j                              #
#   - "bond order" radii -- ignored, but included for compatibility          #
#   - van der Waals radii (in Angstrom)	   2.0 if unknown		     #
#       from http://dx.doi.org/10.1021/jp8111556                             #
#   - maximum bond valence		   6 if unknown			     #
#   - IUPAC recommended atomic masses (in amu)				     #
#   - Pauling electronegativity		   0.0 if unknown		     #
#   - ionization potential (in eV)         0.0 if unknown                    #
#   - electron affinity (in eV)            0.0 if unknown                    #
#   - RGB values (defaults for visualization)				     #
#   - element name (in English)						     #
#                                                                            #
##############################################################################
#Num	Symb	ARENeg	RCov	RBO	RVdW	MaxBnd	Mass	ElNeg.	Ionization	ElAffinity	Red	Green	Blue	Name
0	Xx	0.00	0.00	0.00	0.00	0	0	0.00	0	0	0.07	0.50	0.70	Dummy
1	H	2.20	0.31	0.31	1.10	1	1.00794	2.20	13.5984	0.75420375	0.75	0.75	0.75	Hydrogen
2	He	0.00	0.28	0.28	1.40	0	4.002602	0.00	24.5874	0	0.85	1.00	1.00	Helium
3	Li	0.97	1.28	1.28	1.81	1	6.941	0.98	5.3917	0.618049	0.80	0.50	1.00	Lithium
4	Be	1.47	0.96	0.96	1.53	2	9.012182	1.57	9.3227	0	0.76	1.00	0.00	Beryllium
5	B	2.01	0.84	0.84	1.92	4	10.811	2.04	8.298	0.279723	1.00	0.71	0.71	Boron
6	C	2.50	0.76	0.76	1.70	4	12.0107	2.55	11.2603	1.262118	0.40	0.40	0.40	Carbon
7	N	3.07	0.71	0.71	1.55	4	14.0067	3.04	14.5341	-0.07	0.05	0.05	1.00	Nitrogen
8	O	3.50	0.66	0.66	1.52	2	15.9994	3.44	13.6181	1.461112	1.00	0.05	0.05	Oxygen
9	F	4.10	0.57	0.57	1.47	1	18.9984032	3.98	17.4228	3.4011887	0.50	0.70	1.00	Fluorine
10	Ne	0.00	0.58	0.58	1.54	0	20.1797	0.00	21.5645	0	0.70	0.89	0.96	Neon
11	Na	1.01	1.66	1.66	2.27	1	22.98977	0.93	5.1391	0.547926	0.67	0.36	0.95	Sodium
12	Mg	1.23	1.41	1.41	1.73	2	24.3050	1.31	7.6462	0	0.54	1.00	0.00	Magnesium
13	Al	1.47	1.21	1.21	1.84	6	26.981538	1.61	5.9858	0.43283	0.75	0.65	0.65	Aluminium
14	Si	1.74	1.11	1.11	2.10	6	28.0855	1.90	8.1517	1.389521	0.50	0.60	0.60	Silicon
15	P	2.06	1.07	1.07	1.80	6	30.973761	2.19	10.4867	0.7465	1.00	0.50	0.00	Phosphorus
16	S	2.44	1.05	1.05	1.80	6	32.065	2.58	10.36	2.0771029	0.70	0.70	0.00	Sulfur
17	Cl	2.83	1.02	1.02	1.75	1	35.453	3.16	12.9676	3.612724	0.12	0.94	0.12	Chlorine
18	Ar	0.00	1.06	1.06	1.88	0	39.948	0.00	15.7596	0	0.50	0.82	0.89	Argon
19	K	0.91	2.03	2.03	2.75	1	39.0983	0.82	4.3407	0.501459	0.56	0.25	0.83	Potassium
20	Ca	1.04	1.76	1.76	2.31	2	40.078	1.00	6.1132	0.02455	0.24	1.00	0.00	Calcium
21	Sc	1.20	1.70	1.70	2.30	6	44.95591	1.36	6.5615	0.188	0.90	0.90	0.90	Scandium
22	Ti	1.32	1.60	1.60	2.15	6	47.867	1.54	6.8281	0.084	0.75	0.76	0.78	Titanium
23	V	1.45	1.53	1.53	2.05	6	50.9415	1.63	6.7462	0.525	0.65	0.65	0.67	Vanadium
24	Cr	1.56	1.39	1.39	2.05	6	51.9961	1.66	6.7665	0.67584	0.54	0.60	0.78	Chromium
25	Mn	1.60	1.39	1.39	2.05	8	54.938049	1.55	7.434	0	0.61	0.48	0.78	Manganese
26	Fe	1.64	1.32	1.32	2.05	6	55.845	1.83	7.9024	0.151	0.88	0.40	0.20	Iron
27	Co	1.70	1.26	1.26	2.00	6	58.9332	1.88	7.881	0.6633	0.94	0.56	0.63	Cobalt
28	Ni	1.75	1.24	1.24	2.00	6	58.6934	1.91	7.6398	1.15716	0.31	0.82	0.31	Nickel
29	Cu	1.75	1.32	1.32	2.00	6	63.546	1.90	7.7264	1.23578	0.78	0.50	0.20	Copper
30	Zn	1.66	1.22	1.22	2.10	6	65.38	1.65	9.3942	0	0.49	0.50	0.69	Zinc
31	Ga	1.82	1.22	1.22	1.87	3	69.723	1.81	5.9993	0.41	0.76	0.56	0.56	Gallium
32	Ge	2.02	1.20	1.20	2.11	4	72.64	2.01	7.8994	1.232712	0.40	0.56	0.56	Germanium
33	As	2.20	1.19	1.19	1.85	3	74.92160	2.18	9.7886	0.814	0.74	0.50	0.89	Arsenic
34	Se	2.48	1.20	1.20	1.90	2	78.96	2.55	9.7524	2.02067	1.00	0.63	0.00	Selenium
35	Br	2.74	1.20	1.20	1.83	1	79.904	2.96	11.8138	3.363588	0.65	0.16	0.16	Bromine
36	Kr	0.00	1.16	1.16	2.02	0	83.798	3.00	13.9996	0	0.36	0.72	0.82	Krypton
37	Rb	0.89	2.20	2.20	3.03	1	85.4678	0.82	4.1771	0.485916	0.44	0.18	0.69	Rubidium
38	Sr	0.99	1.95	1.95	2.49	2	87.62	0.95	5.6949	0.05206	0.00	1.00	0.00	Strontium
39	Y	1.11	1.90	1.90	2.40	6	88.90585	1.22	6.2173	0.307	0.58	1.00	1.00	Yttrium
40	Zr	1.22	1.75	1.75	2.30	6	91.224	1.33	6.6339	0.426	0.58	0.88	0.88	Zirconium
41	Nb	1.23	1.64	1.64	2.15	6	92.90638	1.60	6.7589	0.893	0.45	0.76	0.79	Niobium
42	Mo	1.30	1.54	1.54	2.10	6	95.96	2.16	7.0924	0.7472	0.33	0.71	0.71	Molybdenum
43	Tc	1.36	1.47	1.47	2.05	6	98	1.90	7.28	0.55	0.23	0.62	0.62	Technetium
44	Ru	1.42	1.46	1.46	2.05	6	101.07	2.20	7.3605	1.04638	0.14	0.56	0.56	Ruthenium
45	Rh	1.45	1.42	1.42	2.00	6	102.90550	2.28	7.4589	1.14289	0.04	0.49	0.55	Rhodium
46	Pd	1.35	1.39	1.39	2.05	6	106.42	2.20	8.3369	0.56214	0.00	0.41	0.52	Palladium
47	Ag	1.42	1.45	1.45	2.10	6	107.8682	1.93	7.5762	1.30447	0.88	0.88	1.00	Silver
48	Cd	1.46	1.44	1.44	2.20	6	112.411	1.69	8.9938	0	1.00	0.85	0.56	Cadmium
49	In	1.49	1.42	1.42	2.20	3	114.818	1.78	5.7864	0.404	0.65	0.46	0.45	Indium
50	Sn	1.72	1.39	1.39	1.93	4	118.701	1.96	7.3439	1.112066	0.40	0.50	0.50	Tin
51	Sb	1.82	1.39	1.39	2.17	3	121.760	2.05	8.6084	1.047401	0.62	0.39	0.71	Antimony
52	Te	2.01	1.38	1.38	2.06	2	127.60	2.10	9.0096	1.970875	0.83	0.48	0.00	Tellurium
53	I	2.21	1.39	1.39	1.98	1	126.90447	2.66	10.4513	3.059038	0.58	0.00	0.58	Iodine
54	Xe	0.00	1.40	1.40	2.16	0	131.293	2.60	12.1298	0	0.26	0.62	0.69	Xenon
55	Cs	0.86	2.44	2.44	3.43	1	132.90545	0.79	3.8939	0.471626	0.34	0.09	0.56	Caesium
56	Ba	0.97	2.15	2.15	2.68	2	137.327	0.89	5.2117	0.14462	0.00	0.79	0.00	Barium
57	La	1.08	2.07	2.07	2.50	12	138.9055	1.10	5.5769	0.47	0.44	0.83	1.00	Lanthanum
58	Ce	0.00	2.04	2.04	2.48	6	140.116	1.12	5.5387	0.5	1.00	1.00	0.78	Cerium
59	Pr	0.00	2.03	2.03	2.47	6	140.90765	1.13	5.473	0.5	0.85	1.00	0.78	Praseodymium
60	Nd	0.00	2.01	2.01	2.45	6	144.24	1.14	5.525	0.5	0.78	1.00	0.78	Neodymium
61	Pm	0.00	1.99	1.99	2.43	6	145	0.00	5.582	0.5	0.64	1.00	0.78	Promethium
62	Sm	0.00	1.98	1.98	2.42	6	150.36	1.17	5.6437	0.5	0.56	1.00	0.78	Samarium
63	Eu	0.00	1.98	1.98	2.40	6	151.964	0.00	5.6704	0.5	0.38	1.00	0.78	Europium
64	Gd	0.00	1.96	1.96	2.38	6	157.25	1.20	6.1498	0.5	0.27	1.00	0.78	Gadolinium
65	Tb	0.00	1.94	1.94	2.37	6	158.92534	0.00	5.8638	0.5	0.19	1.00	0.78	Terbium
66	Dy	0.00	1.92	1.92	2.35	6	162.500	1.22	5.9389	0.5	0.12	1.00	0.78	Dysprosium
67	Ho	0.00	1.92	1.92	2.33	6	164.93032	1.23	6.0215	0.5	0.00	1.00	0.61	Holmium
68	Er	0.00	1.89	1.89	2.32	6	167.259	1.24	6.1077	0.5	0.00	0.90	0.46	Erbium
69	Tm	0.00	1.90	1.90	2.30	6	168.93421	1.25	6.1843	0.5	0.00	0.83	0.32	Thulium
70	Yb	0.00	1.87	1.87	2.28	6	173.054	0.00	6.2542	0.5	0.00	0.75	0.22	Ytterbium
71	Lu	0.00	1.87	1.87	2.27	6	174.9668	1.27	5.4259	0.5	0.00	0.67	0.14	Lutetium
72	Hf	1.23	1.75	1.75	2.25	6	178.49	1.30	6.8251	0	0.30	0.76	1.00	Hafnium
73	Ta	1.33	1.70	1.70	2.20	6	180.9479	1.50	7.5496	0.322	0.30	0.65	1.00	Tantalum
74	W	1.40	1.62	1.62	2.10	6	183.84	2.36	7.864	0.815	0.13	0.58	0.84	Tungsten
75	Re	1.46	1.51	1.51	2.05	6	186.207	1.90	7.8335	0.15	0.15	0.49	0.67	Rhenium
76	Os	1.52	1.44	1.44	2.00	6	190.23	2.20	8.4382	1.0778	0.15	0.40	0.59	Osmium
77	Ir	1.55	1.41	1.41	2.00	6	192.217	2.20	8.967	1.56436	0.09	0.33	0.53	Iridium
78	Pt	1.44	1.36	1.36	2.05	6	195.078	2.28	8.9588	2.1251	0.96	0.93	0.82	Platinum
79	Au	1.42	1.36	1.36	2.10	6	196.96655	2.54	9.2255	2.30861	0.80	0.82	0.12	Gold
80	Hg	1.44	1.32	1.32	2.05	6	200.59	2.00	10.4375	0	0.71	0.71	0.76	Mercury
81	Tl	1.44	1.45	1.45	1.96	3	204.3833	1.62	6.1082	0.377	0.65	0.33	0.30	Thallium
82	Pb	1.55	1.46	1.46	2.02	4	207.2	2.33	7.4167	0.364	0.34	0.35	0.38	Lead
83	Bi	1.67	1.48	1.48	2.07	3	208.98040	2.02	7.2855	0.942363	0.62	0.31	0.71	Bismuth
84	Po	1.76	1.40	1.40	1.97	2	209	2.00	8.414	1.9	0.67	0.36	0.00	Polonium
85	At	1.90	1.50	1.50	2.02	1	210	2.20	0	2.8	0.46	0.31	0.27	Astatine
86	Rn	0.00	1.50	1.50	2.20	0	222	0.00	10.7485	0	0.26	0.51	0.59	Radon
87	Fr	0.00	2.60	2.60	3.48	1	223	0.70	4.0727	0	0.26	0.00	0.40	Francium
88	Ra	0.00	2.21	2.21	2.83	2	226	0.90	5.2784	0	0.00	0.49	0.00	Radium
89	Ac	0.00	2.15	2.15	2.00	6	227	1.10	5.17	0	0.44	0.67	0.98	Actinium
90	Th	0.00	2.06	2.06	2.40	6	232.0381	1.30	6.3067	0	0.00	0.73	1.00	Thorium
91	Pa	0.00	2.00	2.00	2.00	6	231.03588	1.50	5.89	0	0.00	0.63	1.00	Protactinium
92	U	0.00	1.96	1.96	2.30	6	238.02891	1.38	6.1941	0	0.00	0.56	1.00	Uranium
93	Np	0.00	1.90	1.90	2.00	6	237	1.36	6.2657	0	0.00	0.50	1.00	Neptunium
94	Pu	0.00	1.87	1.87	2.00	6	244	1.28	6.026	0	0.00	0.42	1.00	Plutonium
95	Am	0.00	1.80	1.80	2.00	6	243	1.30	5.9738	0	0.33	0.36	0.95	Americium
96	Cm	0.00	1.69	1.69	2.00	6	247	1.30	5.9914	0	0.47	0.36	0.89	Curium
97	Bk	0.00	1.60	1.60	2.00	6	247	1.30	6.1979	0	0.54	0.31	0.89	Berkelium
98	Cf	0.00	1.60	1.60	2.00	6	251	1.30	6.2817	0	0.63	0.21	0.83	Californium
99	Es	0.00	1.60	1.60	2.00	6	252	1.30	6.42	0	0.70	0.12	0.83	Einsteinium
100	Fm	0.00	1.60	1.60	2.00	6	257	1.30	6.5	0	0.70	0.12	0.73	Fermium
101	Md	0.00	1.60	1.60	2.00	6	258	1.30	6.58	0	0.70	0.05	0.65	Mendelevium
102	No	0.00	1.60	1.60	2.00	6	259	1.30	6.65	0	0.74	0.05	0.53	Nobelium
103	Lr	0.00	1.60	1.60	2.00	6	262	0.00	4.9	0	0.78	0.00	0.40	Lawrencium
104	Rf	0.00	1.60	1.60	2.00	6	267	0.00	6	0	0.80	0.00	0.35	Rutherfordium
105	Db	0.00	1.60	1.60	2.00	6	268	0.00	0	0	0.82	0.00	0.31	Dubnium
106	Sg	0.00	1.60	1.60	2.00	6	271	0.00	0	0	0.85	0.00	0.27	Seaborgium
107	Bh	0.00	1.60	1.60	2.00	6	272	0.00	0	0	0.88	0.00	0.22	Bohrium
108	Hs	0.00	1.60	1.60	2.00	6	270	0.00	0	0	0.90	0.00	0.18	Hassium
109	Mt	0.00	1.60	1.60	2.00	6	268	0.00	0	0	0.92	0.00	0.15	Meitnerium
110	Ds	0.00	1.60	1.60	2.00	6	281	0.00	0	0	0.93	0.00	0.14	Darmstadtium
111	Rg	0.00	1.60	1.60	2.00	6	280	0.00	0	0	0.94	0.00	0.13	Roentgenium
112	Cn	0.00	1.60	1.60	2.00	6	285	0.00	0	0	0.95	0.00	0.12	Copernicium
113	Uut	0.00	1.60	1.60	2.00	6	284	0.00	0	0	0.96	0.00	0.11	Ununtrium
114	Uuq	0.00	1.60	1.60	2.00	6	289	0.00	0	0	0.97	0.00	0.10	Ununquadium
115	Uup	0.00	1.60	1.60	2.00	6	288	0.00	0	0	0.98	0.00	0.09	Ununpentium
116	Uuh	0.00	1.60	1.60	2.00	6	293	0.00	0	0	0.99	0.00	0.08	Ununhexium
117	Uuh	0.00	1.60	1.60	2.00	6	294	0.00	0	0	0.99	0.00	0.07	Ununseptium
118	Uuh	0.00	1.60	1.60	2.00	6	294	0.00	0	0	0.99	0.00	0.06	Ununoctium