Context Navigation

atominfo.kv@ e9f307

Visit:

Candidate_v1.7.0 stable

Last change on this file since e9f307 was 860145, checked in by Frederik Heber <heber@…>, 9 years ago
Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
Property mode set to `100644`
File size: 11.5 KB

Line
1	% Emacs should use -- keyval -- mode.
2
3	atominfo<AtomInfo>: (
4	mass: (
5	unit = amu
6	H = 1.007825037
7	He = 4.002603250
8	Li = 7.016004500
9	Be = 9.012182500
10	B = 11.009305300
11	C = 12.000000000
12	N = 14.003074008
13	O = 15.994914640
14	F = 18.998403250
15	Ne = 19.992439100
16	Na = 22.989769700
17	Mg = 23.985045000
18	Al = 26.981541300
19	Si = 27.976928400
20	P = 30.973763400
21	S = 31.972071800
22	Cl = 34.968852729
23	Ar = 39.962383100
24	K = 38.963707900
25	Ca = 39.962590700
26	Sc = 44.955913600
27	Ti = 47.947946700
28	V = 50.943962500
29	Cr = 51.940509700
30	Mn = 54.938046300
31	Fe = 55.934939300
32	Co = 58.933197800
33	Ni = 57.935347100
34	Cu = 62.929599200
35	Zn = 63.929145400
36	Ga = 68.925580900
37	Ge = 73.921178800
38	As = 74.921595500
39	Se = 79.916520500
40	Br = 78.918336100
41	Kr = 83.911506400
42	Rb = 85.4678
43	Sr = 87.6200
44	Y = 88.9059
45	Zr = 91.2200
46	Nb = 92.9064
47	Mo = 95.9400
48	Tc = 98.0000
49	Ru = 101.0700
50	Rh = 102.9055
51	Pd = 106.4000
52	Ag = 107.8680
53	Cd = 112.4100
54	In = 114.8200
55	Sn = 118.6900
56	Sb = 121.7500
57	Te = 127.6000
58	I = 126.9045
59	Xe = 131.3000
60	Cs = 132.9054
61	Ba = 137.3300
62	La = 138.9055
63	Ce = 140.1200
64	Pr = 140.9077
65	Nd = 144.2400
66	Pm = 145.0000
67	Sm = 150.4000
68	Eu = 151.9600
69	Gd = 157.2500
70	Tb = 158.9254
71	Dy = 162.5000
72	Ho = 164.9304
73	Er = 167.2600
74	Tm = 168.9342
75	Yb = 173.0400
76	Lu = 174.9670
77	Hf = 178.4900
78	Ta = 180.9479
79	W = 183.8500
80	Re = 186.2070
81	Os = 190.2000
82	Ir = 192.2200
83	Pt = 195.0900
84	Au = 196.9665
85	Hg = 200.5900
86	Tl = 204.3700
87	Pb = 207.2000
88	Bi = 208.9804
89	Po = 209.0000
90	At = 210.0000
91	Rn = 222.0000
92	Fr = 223.0000
93	Ra = 226.0254
94	Ac = 227.0278
95	Th = 232.0381
96	Pa = 231.0359
97	U = 238.0290
98	Np = 237.0482
99	Pu = 244.0000
100	Am = 243.0000
101	Cm = 247.0000
102	Bk = 247.0000
103	Cf = 251.0000
104	Es = 254.0000
105	Fm = 257.0000
106	Md = 258.0000
107	No = 259.0000
108	Lr = 260.0000
109	Rf = 260.0000
110	Ha = 260.0000
111	)
112	ip: (
113	unit = ev
114	H = 13.5984
115	He = 24.5874
116	Li = 5.3917
117	Be = 9.3227
118	B = 8.2980
119	C = 11.2603
120	N = 14.5341
121	O = 13.6181
122	F = 17.4228
123	Ne = 21.5646
124	Na = 5.1391
125	Mg = 7.6462
126	Al = 5.9858
127	Si = 8.1517
128	P = 10.4867
129	S = 10.3600
130	Cl = 12.9676
131	Ar = 15.7596
132	K = 4.3407
133	Ca = 6.1132
134	Sc = 6.5615
135	Ti = 6.8281
136	V = 6.7462
137	Cr = 6.7665
138	Mn = 7.4340
139	Fe = 7.9024
140	Co = 7.8810
141	Ni = 7.6398
142	Cu = 7.7264
143	Zn = 9.3942
144	Ga = 5.9993
145	Ge = 7.8994
146	As = 9.7886
147	Se = 9.7524
148	Br = 11.8138
149	Kr = 13.9996
150	Rb = 4.1771
151	Sr = 5.6949
152	Y = 6.2171
153	Zr = 6.6339
154	Nb = 6.7589
155	Mo = 7.0924
156	Tc = 7.28
157	Ru = 7.3605
158	Rh = 7.4589
159	Pd = 8.3369
160	Ag = 7.5762
161	Cd = 8.9938
162	In = 5.7864
163	Sn = 7.3439
164	Sb = 8.6084
165	Te = 9.0096
166	I = 10.4513
167	Xe = 12.1298
168	Cs = 3.8939
169	Ba = 5.2117
170	La = 5.5769
171	Ce = 5.5387
172	Pr = 5.473
173	Nd = 5.5250
174	Pm = 5.582
175	Sm = 5.6436
176	Eu = 5.6704
177	Gd = 6.1501
178	Tb = 5.8638
179	Dy = 5.9389
180	Ho = 6.0215
181	Er = 6.1077
182	Tm = 6.1843
183	Yb = 6.2542
184	Lu = 5.4259
185	Hf = 6.8251
186	Ta = 7.5496
187	W = 7.8640
188	Re = 7.8335
189	Os = 8.4382
190	Ir = 8.9670
191	Pt = 8.9587
192	Au = 9.2255
193	Hg = 10.4375
194	Tl = 6.1082
195	Pb = 7.4167
196	Bi = 7.2856
197	Po = 8.417
198	% At = ?
199	Rn = 10.7485
200	Fr = 4.0727
201	Ra = 5.2784
202	Ac = 5.17
203	Th = 6.3067
204	Pa = 5.89
205	U = 6.1941
206	Np = 6.2657
207	Pu = 6.0262
208	Am = 5.9738
209	Cm = 5.9915
210	Bk = 6.1979
211	Cf = 6.2817
212	Es = 6.42
213	Fm = 6.50
214	Md = 6.58
215	No = 6.65
216	Lr = 4.9
217	Rf = 6.0
218	)
219	atomic_radius: (
220	unit = angstrom
221	H = 0.30
222	He = 0.93
223	Li = 1.52
224	Be = 1.12
225	B = 0.88
226	C = 0.77
227	N = 0.70
228	O = 0.66
229	F = 0.64
230	Ne = 1.31
231	Na = 1.86
232	Mg = 1.60
233	Al = 1.43
234	Si = 1.17
235	P = 1.10
236	S = 1.04
237	Cl = 0.99
238	Ar = 1.74
239	K = 2.31
240	Ca = 1.97
241	Sc = 1.60
242	Ti = 1.46
243	V = 1.31
244	Cr = 1.25
245	Mn = 1.29
246	Fe = 1.26
247	Co = 1.25
248	Ni = 1.24
249	Cu = 1.20
250	Zn = 1.33
251	Ga = 1.22
252	Ge = 1.22
253	As = 1.21
254	Se = 1.17
255	Br = 1.14
256	Kr = 1.89
257	Rb = 2.44
258	Sr = 2.15
259	Y = 1.62
260	Zr = 1.48
261	Nb = 1.48
262	Mo = 1.47
263	Tc = 1.47
264	Ru = 1.46
265	Rh = 1.45
266	Pd = 1.44
267	Ag = 1.53
268	Cd = 1.48
269	In = 1.44
270	Sn = 1.40
271	Sb = 1.41
272	Te = 1.37
273	I = 1.33
274	Xe = 2.09
275	Cs = 2.62
276	Ba = 2.17
277	La = 1.69
278	Ce = 0
279	Pr = 0
280	Nd = 0
281	Pm = 0
282	Sm = 0
283	Eu = 0
284	Gd = 0
285	Tb = 0
286	Dy = 0
287	Ho = 0
288	Er = 0
289	Tm = 0
290	Yb = 0
291	Lu = 0
292	Hf = 1.65
293	Ta = 1.62
294	W = 1.60
295	Re = 1.56
296	Os = 1.52
297	Ir = 1.48
298	Pt = 1.45
299	Au = 1.50
300	Hg = 1.49
301	Tl = 1.48
302	Pb = 1.75
303	Bi = 1.46
304	Po = 1.40
305	At = 1.40
306	Rn = 2.14
307	Fr = 2.70
308	Ra = 2.20
309	Ac = 0
310	Th = 0
311	Pa = 0
312	U = 0
313	Np = 0
314	Pu = 0
315	Am = 0
316	Cm = 0
317	Bk = 0
318	Cf = 0
319	Es = 0
320	Fm = 0
321	Md = 0
322	No = 0
323	Lr = 0
324	Rf = 0
325	Ha = 0
326	)
327	vdw_radius: (
328	unit = angstrom
329	H = 1.20
330	He = 1.20
331	Li = 1.37
332	Be = 1.45
333	B = 1.45
334	C = 1.50
335	N = 1.50
336	O = 1.40
337	F = 1.35
338	Ne = 1.30
339	Na = 1.57
340	Mg = 1.36
341	Al = 1.24
342	Si = 2.10
343	P = 1.80
344	S = 1.75
345	Cl = 1.70
346	Ar = 0
347	K = 0
348	Ca = 0
349	Sc = 0
350	Ti = 0
351	V = 0
352	Cr = 0
353	Mn = 0
354	Fe = 0
355	Co = 0
356	Ni = 0
357	Cu = 0
358	Zn = 0
359	Ga = 0
360	Ge = 0
361	As = 0
362	Se = 0
363	Br = 2.30
364	Kr = 0
365	Rb = 0
366	Sr = 0
367	Y = 0
368	Zr = 0
369	Nb = 0
370	Mo = 0
371	Tc = 0
372	Ru = 0
373	Rh = 0
374	Pd = 0
375	Ag = 0
376	Cd = 0
377	In = 0
378	Sn = 2.15
379	Sb = 0
380	Te = 0
381	I = 2.15
382	Xe = 0
383	Cs = 0
384	Ba = 0
385	La = 0
386	Ce = 0
387	Pr = 0
388	Nd = 0
389	Pm = 0
390	Sm = 0
391	Eu = 0
392	Gd = 0
393	Tb = 0
394	Dy = 0
395	Ho = 0
396	Er = 0
397	Tm = 0
398	Yb = 0
399	Lu = 0
400	Hf = 0
401	Ta = 0
402	W = 0
403	Re = 0
404	Os = 0
405	Ir = 0
406	Pt = 0
407	Au = 0
408	Hg = 0
409	Tl = 0
410	Pb = 0
411	Bi = 0
412	Po = 0
413	At = 0
414	Rn = 0
415	Fr = 0
416	Ra = 0
417	Ac = 0
418	Th = 0
419	Pa = 0
420	U = 0
421	Np = 0
422	Pu = 0
423	Am = 0
424	Cm = 0
425	Bk = 0
426	Cf = 0
427	Es = 0
428	Fm = 0
429	Md = 0
430	No = 0
431	Lr = 0
432	Rf = 0
433	Ha = 0
434	)
435	bragg_radius: (
436	unit = angstrom
437	H = 0.25
438	He = 0.20
439	Li = 1.45
440	Be = 1.05
441	B = 0.85
442	C = 0.70
443	N = 0.65
444	O = 0.60
445	F = 0.50
446	Ne = 0.45
447	Na = 1.80
448	Mg = 1.50
449	Al = 1.25
450	Si = 1.10
451	P = 1.00
452	S = 1.00
453	Cl = 1.00
454	Ar = 1.00
455	K = 2.20
456	Ca = 1.80
457	Sc = 1.60
458	Ti = 1.40
459	V = 1.35
460	Cr = 1.40
461	Mn = 1.40
462	Fe = 1.40
463	Co = 1.35
464	Ni = 1.35
465	Cu = 1.35
466	Zn = 1.35
467	Ga = 1.30
468	Ge = 1.25
469	As = 1.15
470	Se = 1.15
471	Br = 1.15
472	Kr = 0.00
473	Rb = 2.35
474	Sr = 2.00
475	Y = 1.80
476	Zr = 1.55
477	Nb = 1.45
478	Mo = 1.45
479	Tc = 1.35
480	Ru = 1.30
481	Rh = 1.35
482	Pd = 1.40
483	Ag = 1.60
484	Cd = 1.55
485	In = 1.55
486	Sn = 1.45
487	Sb = 1.45
488	Te = 1.40
489	I = 1.40
490	Xe = 0.00
491	Cs = 2.60
492	Ba = 2.15
493	La = 1.95
494	Ce = 1.85
495	Pr = 1.85
496	Nd = 1.85
497	Pm = 1.85
498	Sm = 1.85
499	Eu = 1.85
500	Gd = 1.80
501	Tb = 1.75
502	Dy = 1.75
503	Ho = 1.75
504	Er = 1.75
505	Tm = 1.75
506	Yb = 1.75
507	Lu = 1.75
508	Hf = 1.55
509	Ta = 1.45
510	W = 1.35
511	Re = 1.35
512	Os = 1.30
513	Ir = 1.35
514	Pt = 1.35
515	Au = 1.35
516	Hg = 1.50
517	Tl = 1.90
518	Pb = 1.80
519	Bi = 1.60
520	Po = 1.90
521	At = 0.00
522	Rn = 0.00
523	Fr = 0.00
524	Ra = 2.15
525	Ac = 1.95
526	Th = 1.80
527	Pa = 1.80
528	U = 1.75
529	Np = 1.75
530	Pu = 1.75
531	Am = 1.75
532	Cm = 0.00
533	Bk = 0.00
534	Cf = 0.00
535	Es = 0.00
536	Fm = 0.00
537	Md = 0.00
538	No = 0.00
539	Lr = 0.00
540	Rf = 0.00
541	Ha = 0.00
542	)
543	maxprob_radius: (
544	unit = bohr
545	H = 1.0000
546	He = 0.5882
547	Li = 3.0769
548	Be = 2.0513
549	B = 1.5385
550	C = 1.2308
551	N = 1.0256
552	O = 0.8791
553	F = 0.7692
554	Ne = 0.6838
555	Na = 4.0909
556	Mg = 3.1579
557	Al = 2.5714
558	Si = 2.1687
559	P = 1.8750
560	S = 1.6514
561	Cl = 1.4754
562	Ar = 1.3333
563	K = 0
564	Ca = 0
565	Sc = 0
566	Ti = 0
567	V = 0
568	Cr = 0
569	Mn = 0
570	Fe = 0
571	Co = 0
572	Ni = 0
573	Cu = 0
574	Zn = 0
575	Ga = 0
576	Ge = 0
577	As = 0
578	Se = 0
579	Br = 0
580	Kr = 0
581	Rb = 0
582	Sr = 0
583	Y = 0
584	Zr = 0
585	Nb = 0
586	Mo = 0
587	Tc = 0
588	Ru = 0
589	Rh = 0
590	Pd = 0
591	Ag = 0
592	Cd = 0
593	In = 0
594	Sn = 0
595	Sb = 0
596	Te = 0
597	I = 0
598	Xe = 0
599	Cs = 0
600	Ba = 0
601	La = 0
602	Ce = 0
603	Pr = 0
604	Nd = 0
605	Pm = 0
606	Sm = 0
607	Eu = 0
608	Gd = 0
609	Tb = 0
610	Dy = 0
611	Ho = 0
612	Er = 0
613	Tm = 0
614	Yb = 0
615	Lu = 0
616	Hf = 0
617	Ta = 0
618	W = 0
619	Re = 0
620	Os = 0
621	Ir = 0
622	Pt = 0
623	Au = 0
624	Hg = 0
625	Tl = 0
626	Pb = 0
627	Bi = 0
628	Po = 0
629	At = 0
630	Rn = 0
631	Fr = 0
632	Ra = 0
633	Ac = 0
634	Th = 0
635	Pa = 0
636	U = 0
637	Np = 0
638	Pu = 0
639	Am = 0
640	Cm = 0
641	Bk = 0
642	Cf = 0
643	Es = 0
644	Fm = 0
645	Md = 0
646	No = 0
647	Lr = 0
648	Rf = 0
649	Ha = 0
650	)
651	rgb: (
652	default = [ 0.6 0.6 0.6 ]
653	H = [ 0.95 0.95 0.95 ]
654	C = [ 0.30 0.95 1.00 ]
655	N = [ 0.15 0.15 0.98 ]
656	O = [ 0.98 0.00 0.00 ]
657	F = [ 0.00 0.90 0.00 ]
658	Na = [ 0.55 0.60 0.60 ]
659	Mg = [ 0.55 0.60 0.60 ]
660	Al = [ 0.55 0.60 0.60 ]
661	Si = [ 0.90 0.70 0.10 ]
662	P = [ 0.90 0.20 0.70 ]
663	S = [ 0.90 0.90 0.00 ]
664	Cl = [ 0.00 0.90 0.00 ]
665	K = [ 0.55 0.60 0.60 ]
666	Ca = [ 0.55 0.60 0.60 ]
667	Mn = [ 0.90 0.40 0.40 ]
668	Fe = [ 0.90 0.25 0.10 ]
669	Co = [ 0.55 0.60 0.60 ]
670	Ni = [ 0.55 0.60 0.60 ]
671	Cu = [ 0.80 0.20 0.15 ]
672	Zn = [ 0.90 0.40 0.40 ]
673	Br = [ 0.90 0.00 0.90 ]
674	Rb = [ 0.55 0.60 0.60 ]
675	I = [ 0.90 0.00 0.90 ]
676	Pt = [ 0.90 0.25 0.10 ]
677	Hg = [ 0.55 0.60 0.60 ]
678	La = [ 0.55 0.60 0.60 ]
679	Ce = [ 0.55 0.60 0.60 ]
680	Pr = [ 0.55 0.60 0.60 ]
681	Nd = [ 0.55 0.60 0.60 ]
682	Pm = [ 0.55 0.60 0.60 ]
683	Sm = [ 0.55 0.60 0.60 ]
684	Eu = [ 0.55 0.60 0.60 ]
685	Gd = [ 0.55 0.60 0.60 ]
686	Tb = [ 0.55 0.60 0.60 ]
687	Dy = [ 0.55 0.60 0.60 ]
688	Ho = [ 0.55 0.60 0.60 ]
689	Er = [ 0.55 0.60 0.60 ]
690	Tm = [ 0.55 0.60 0.60 ]
691	Yb = [ 0.55 0.60 0.60 ]
692	Lu = [ 0.55 0.60 0.60 ]
693	Tl = [ 0.55 0.60 0.60 ]
694	X = [ 0.00 0.60 0.60 ]
695	Sn = [ 0.00 0.60 0.60 ]
696	)
697	)

Note: See TracBrowser for help on using the repository browser.

Download in other formats:

Original Format