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1# flake8: noqa
2"""
3The following contains a database of small molecules
5Data for the G2/97 database are from
6Raghavachari, Redfern, and Pople, J. Chem. Phys. Vol. 106, 1063 (1997).
7See http://www.cse.anl.gov/Catalysis_and_Energy_Conversion/Computational_Thermochemistry.shtml for the original files.
9All numbers are experimental values, except for coordinates, which are
10MP2(full)/6-31G(d) optimized geometries (from http://www.cse.anl.gov/OldCHMwebsiteContent/compmat/G2-97.htm)
12Atomic species:
13ref: Curtiss et al. JCP 106, 1063 (1997).
14'Enthalpy' is the experimental enthalpies of formation at 0K
15'thermal correction' is the thermal corrections H(298)-H(0)
17Molecular species:
18ref: Staroverov et al. JCP 119, 12129 (2003)
19'Enthalpy' is the experimental enthalpies of formation at 298K
20'ZPE' is the zero-point energies
21'thermal correction' is the thermal enthalpy corrections H(298K) - H_exp(0K)
22ZPE and thermal corrections are estimated from B3LYP geometries and vibrations.
24For details about G2-1 and G2-2 sets see doi:10.1063/1.477422.
26Experimental ionization potentials are from http://srdata.nist.gov/cccbdb/
27Information presented on these pages is considered public information
28and may be distributed or copied http://www.nist.gov/public_affairs/disclaimer.cfm
30"""
32from ase.symbols import string2symbols
34atom_names = ['H','Li','Be','C','N','O','F','Na','Si','P','S','Cl']
36molecule_names = ['LiH','BeH','CH','CH2_s3B1d','CH2_s1A1d','CH3','CH4','NH','NH2','NH3','OH','H2O','HF','SiH2_s1A1d','SiH2_s3B1d','SiH3','SiH4','PH2','PH3','SH2','HCl','Li2','LiF','C2H2','C2H4','C2H6','CN','HCN','CO','HCO','H2CO','CH3OH','N2','N2H4','NO','O2','H2O2','F2','CO2','Na2','Si2','P2','S2','Cl2','NaCl','SiO','CS','SO','ClO','ClF','Si2H6','CH3Cl','CH3SH','HOCl','SO2']
38data = {
39 'Be': {'CAS No.': 7440417,
40 'charges': None,
41 'database': 'G2-1',
42 'description': 'Be atom',
43 'enthalpy': 76.48,
44 'ionization energy': 9.32,
45 'magmoms': None,
46 'name': 'Beryllium',
47 'positions': [[0.0, 0.0, 0.0]],
48 'symbols': 'Be',
49 'thermal correction': 0.46},
50 'BeH': {'CAS No.': 13597972,
51 'ZPE': 2.9073,
52 'charges': None,
53 'database': 'G2-1',
54 'description': 'Beryllium hydride (BeH), D*h symm.',
55 'enthalpy': 81.7,
56 'ionization energy': 8.21,
57 'magmoms': [0.8, 0.2],
58 'name': 'BeH (beryllium monohydride)',
59 'positions': [[0.0, 0.0, 0.269654], [0.0, 0.0, -1.078616]],
60 'symbols': 'BeH',
61 'thermal correction': 2.0739},
62 'C': {'CAS No.': 7440440,
63 'charges': None,
64 'database': 'G2-1',
65 'description': 'C atom',
66 'enthalpy': 169.98,
67 'ionization energy': 11.26,
68 'magmoms': [2.0],
69 'name': 'Carbon',
70 'positions': [[0.0, 0.0, 0.0]],
71 'symbols': 'C',
72 'thermal correction': 0.25},
73 'C2H2': {'CAS No.': 74862,
74 'ZPE': 16.6001,
75 'charges': None,
76 'database': 'G2-1',
77 'description': 'Acetylene (C2H2), D*h symm.',
78 'enthalpy': 54.2,
79 'ionization energy': 11.4,
80 'magmoms': None,
81 'name': 'C_2H_2',
82 'positions': [[0.0, 0.0, 0.60808],
83 [0.0, 0.0, -0.60808],
84 [0.0, 0.0, -1.67399],
85 [0.0, 0.0, 1.67399]],
86 'symbols': 'CCHH',
87 'thermal correction': 2.4228,
88 'vertical ionization energy': 11.49},
89 'C2H4': {'CAS No.': 74851,
90 'ZPE': 31.5267,
91 'charges': None,
92 'database': 'G2-1',
93 'description': 'Ethylene (H2C=CH2), D2h symm.',
94 'enthalpy': 12.5,
95 'ionization energy': 11.4,
96 'magmoms': None,
97 'name': 'C_2H_4',
98 'positions': [[0.0, 0.0, 0.66748],
99 [0.0, 0.0, -0.66748],
100 [0.0, 0.922832, 1.237695],
101 [0.0, -0.922832, 1.237695],
102 [0.0, 0.922832, -1.237695],
103 [0.0, -0.922832, -1.237695]],
104 'symbols': 'CCHHHH',
105 'thermal correction': 2.51,
106 'vertical ionization energy': 11.49},
107 'C2H6': {'CAS No.': 74840,
108 'ZPE': 46.095,
109 'charges': None,
110 'database': 'G2-1',
111 'description': 'Ethane (H3C-CH3), D3d symm.',
112 'enthalpy': -20.1,
113 'magmoms': None,
114 'name': 'C_2H_6',
115 'positions': [[0.0, 0.0, 0.762209],
116 [0.0, 0.0, -0.762209],
117 [0.0, 1.018957, 1.157229],
118 [-0.882443, -0.509479, 1.157229],
119 [0.882443, -0.509479, 1.157229],
120 [0.0, -1.018957, -1.157229],
121 [-0.882443, 0.509479, -1.157229],
122 [0.882443, 0.509479, -1.157229]],
123 'symbols': 'CCHHHHHH',
124 'thermal correction': 2.7912},
125 'CH': {'CAS No.': 3315375,
126 'ZPE': 3.9659,
127 'charges': None,
128 'database': 'G2-1',
129 'description': 'CH radical. Doublet, C*v symm.',
130 'enthalpy': 142.5,
131 'ionization energy': 10.64,
132 'magmoms': [1.0, 0.0],
133 'name': 'CH(Methylidyne)',
134 'positions': [[0.0, 0.0, 0.160074], [0.0, 0.0, -0.960446]],
135 'symbols': 'CH',
136 'thermal correction': 2.0739},
137 'CH2_s1A1d': {'CAS No.': 2465567,
138 'ZPE': 10.2422,
139 'charges': None,
140 'database': 'G2-1',
141 'description': 'Singlet methylene (CH2), C2v symm, 1-A1.',
142 'enthalpy': 102.8,
143 'magmoms': None,
144 'name': 'CH_2 (^1A_1)',
145 'positions': [[0.0, 0.0, 0.174343],
146 [0.0, 0.862232, -0.523029],
147 [0.0, -0.862232, -0.523029]],
148 'symbols': 'CHH',
149 'thermal correction': 2.3745},
150 'CH2_s3B1d': {'CAS No.': 2465567,
151 'ZPE': 10.6953,
152 'charges': None,
153 'database': 'G2-1',
154 'description': 'Triplet methylene (CH2), C2v symm, 3-B1.',
155 'enthalpy': 93.7,
156 'ionization energy': 10.4,
157 'magmoms': [2.0, 0.0, 0.0],
158 'name': 'CH_2 (^3B_1)',
159 'positions': [[0.0, 0.0, 0.110381],
160 [0.0, 0.982622, -0.331142],
161 [0.0, -0.982622, -0.331142]],
162 'symbols': 'CHH',
163 'thermal correction': 2.3877},
164 'CH3': {'CAS No.': 2229074,
165 'ZPE': 18.3383,
166 'charges': None,
167 'database': 'G2-1',
168 'description': 'Methyl radical (CH3), D3h symm.',
169 'enthalpy': 35.0,
170 'ionization energy': 9.84,
171 'magmoms': [1.0, 0.0, 0.0, 0.0],
172 'name': 'CH_3',
173 'positions': [[0.0, 0.0, 0.0],
174 [0.0, 1.07841, 0.0],
175 [0.93393, -0.539205, 0.0],
176 [-0.93393, -0.539205, 0.0]],
177 'symbols': 'CHHH',
178 'thermal correction': 2.5383},
179 'CH3Cl': {'CAS No.': 74873,
180 'ZPE': 23.3013,
181 'charges': None,
182 'database': 'G2-1',
183 'description': 'Methyl chloride (CH3Cl), C3v symm.',
184 'enthalpy': -19.6,
185 'ionization energy': 11.26,
186 'magmoms': None,
187 'name': 'CH_3Cl',
188 'positions': [[0.0, 0.0, -1.121389],
189 [0.0, 0.0, 0.655951],
190 [0.0, 1.029318, -1.47428],
191 [0.891415, -0.514659, -1.47428],
192 [-0.891415, -0.514659, -1.47428]],
193 'symbols': 'CClHHH',
194 'thermal correction': 2.4956,
195 'vertical ionization energy': 11.29},
196 'CH3OH': {'CAS No.': 67561,
197 'ZPE': 31.6635,
198 'charges': None,
199 'database': 'G2-1',
200 'description': 'Methanol (CH3-OH), Cs symm.',
201 'enthalpy': -48.0,
202 'ionization energy': 10.84,
203 'magmoms': None,
204 'name': 'H_3COH',
205 'positions': [[-0.047131, 0.664389, 0.0],
206 [-0.047131, -0.758551, 0.0],
207 [-1.092995, 0.969785, 0.0],
208 [0.878534, -1.048458, 0.0],
209 [0.437145, 1.080376, 0.891772],
210 [0.437145, 1.080376, -0.891772]],
211 'symbols': 'COHHHH',
212 'thermal correction': 2.6832,
213 'vertical ionization energy': 10.96},
214 'CH3SH': {'CAS No.': 74931,
215 'ZPE': 28.3973,
216 'charges': None,
217 'database': 'G2-1',
218 'description': 'Methanethiol (H3C-SH), Staggered, Cs symm.',
219 'enthalpy': -5.5,
220 'ionization energy': 9.44,
221 'magmoms': None,
222 'name': 'H_3CSH',
223 'positions': [[-0.047953, 1.149519, 0.0],
224 [-0.047953, -0.664856, 0.0],
225 [1.283076, -0.823249, 0.0],
226 [-1.092601, 1.461428, 0.0],
227 [0.432249, 1.551207, 0.892259],
228 [0.432249, 1.551207, -0.892259]],
229 'symbols': 'CSHHHH',
230 'thermal correction': 2.869,
231 'vertical ionization energy': 9.44},
232 'CH4': {'CAS No.': 74828,
233 'ZPE': 27.6744,
234 'charges': None,
235 'database': 'G2-1',
236 'description': 'Methane (CH4), Td symm.',
237 'enthalpy': -17.9,
238 'ionization energy': 12.64,
239 'magmoms': None,
240 'name': 'CH_4',
241 'positions': [[0.0, 0.0, 0.0],
242 [0.629118, 0.629118, 0.629118],
243 [-0.629118, -0.629118, 0.629118],
244 [0.629118, -0.629118, -0.629118],
245 [-0.629118, 0.629118, -0.629118]],
246 'symbols': 'CHHHH',
247 'thermal correction': 2.3939,
248 'vertical ionization energy': 13.6},
249 'CN': {'CAS No.': 2074875,
250 'ZPE': 3.0183,
251 'charges': None,
252 'database': 'G2-1',
253 'description': 'Cyano radical (CN), C*v symm, 2-Sigma+.',
254 'enthalpy': 104.9,
255 'ionization energy': 13.6,
256 'magmoms': [1.0, 0.0],
257 'name': 'CN (Cyano radical)',
258 'positions': [[0.0, 0.0, -0.611046], [0.0, 0.0, 0.523753]],
259 'symbols': 'CN',
260 'thermal correction': 2.0739},
261 'CO': {'CAS No.': 630080,
262 'ZPE': 3.1062,
263 'charges': None,
264 'database': 'G2-1',
265 'description': 'Carbon monoxide (CO), C*v symm.',
266 'enthalpy': -26.4,
267 'ionization energy': 14.01,
268 'magmoms': None,
269 'name': 'CO',
270 'positions': [[0.0, 0.0, 0.493003], [0.0, 0.0, -0.657337]],
271 'symbols': 'OC',
272 'thermal correction': 2.0739,
273 'vertical ionization energy': 14.01},
274 'CO2': {'CAS No.': 124389,
275 'ZPE': 7.313,
276 'charges': None,
277 'database': 'G2-1',
278 'description': 'Carbon dioxide (CO2), D*h symm.',
279 'enthalpy': -94.1,
280 'ionization energy': 13.78,
281 'magmoms': None,
282 'name': 'CO_2',
283 'positions': [[0.0, 0.0, 0.0],
284 [0.0, 0.0, 1.178658],
285 [0.0, 0.0, -1.178658]],
286 'symbols': 'COO',
287 'thermal correction': 2.2321,
288 'vertical ionization energy': 13.78},
289 'CS': {'CAS No.': 2944050,
290 'ZPE': 1.8242,
291 'charges': None,
292 'database': 'G2-1',
293 'description': 'Carbon monosulfide (CS), C*v symm.',
294 'enthalpy': 66.9,
295 'ionization energy': 11.33,
296 'magmoms': None,
297 'name': 'SC',
298 'positions': [[0.0, 0.0, -1.123382], [0.0, 0.0, 0.421268]],
299 'symbols': 'CS',
300 'thermal correction': 2.0814},
301 'Cl': {'CAS No.': 22537151,
302 'charges': None,
303 'database': 'G2-1',
304 'description': 'Cl atom',
305 'enthalpy': 28.59,
306 'ionization energy': 12.97,
307 'magmoms': [1.0],
308 'name': 'Chlorine',
309 'positions': [[0.0, 0.0, 0.0]],
310 'symbols': 'Cl',
311 'thermal correction': 1.1},
312 'Cl2': {'CAS No.': 7782505,
313 'ZPE': 0.7737,
314 'charges': None,
315 'database': 'G2-1',
316 'description': 'Cl2 molecule, D*h symm.',
317 'enthalpy': 0.0,
318 'ionization energy': 11.48,
319 'magmoms': None,
320 'name': 'Cl_2',
321 'positions': [[0.0, 0.0, 1.007541], [0.0, 0.0, -1.007541]],
322 'symbols': 'ClCl',
323 'thermal correction': 2.1963,
324 'vertical ionization energy': 11.49},
325 'ClF': {'CAS No.': 7790898,
326 'ZPE': 1.1113,
327 'charges': None,
328 'database': 'G2-1',
329 'description': 'ClF molecule, C*v symm, 1-SG.',
330 'enthalpy': -13.2,
331 'ionization energy': 12.66,
332 'magmoms': None,
333 'name': 'FCl',
334 'positions': [[0.0, 0.0, -1.084794], [0.0, 0.0, 0.574302]],
335 'symbols': 'FCl',
336 'thermal correction': 2.1273,
337 'vertical ionization energy': 12.77},
338 'ClO': {'CAS No.': 14989301,
339 'ZPE': 1.1923,
340 'charges': None,
341 'database': 'G2-1',
342 'description': 'ClO radical, C*v symm, 2-PI.',
343 'enthalpy': 24.2,
344 'ionization energy': 10.89,
345 'magmoms': [1.0, 0.0],
346 'name': 'ClO',
347 'positions': [[0.0, 0.0, 0.514172], [0.0, 0.0, -1.092615]],
348 'symbols': 'ClO',
349 'thermal correction': 2.1172,
350 'vertical ionization energy': 11.01},
351 'F': {'CAS No.': 14762948,
352 'charges': None,
353 'database': 'G2-1',
354 'description': 'F atom',
355 'enthalpy': 18.47,
356 'ionization energy': 17.42,
357 'magmoms': [1.0],
358 'name': 'Fluorine',
359 'positions': [[0.0, 0.0, 0.0]],
360 'symbols': 'F',
361 'thermal correction': 1.05},
362 'F2': {'CAS No.': 7782414,
363 'ZPE': 1.5179,
364 'charges': None,
365 'database': 'G2-1',
366 'description': 'F2 molecule, D*h symm.',
367 'enthalpy': 0.0,
368 'ionization energy': 15.7,
369 'magmoms': None,
370 'name': 'F_2',
371 'positions': [[0.0, 0.0, 0.710304], [0.0, 0.0, -0.710304]],
372 'symbols': 'FF',
373 'thermal correction': 2.0915,
374 'vertical ionization energy': 15.7},
375 'H': {'CAS No.': 12385136,
376 'charges': None,
377 'database': 'G2-1',
378 'description': 'H atom',
379 'enthalpy': 51.63,
380 'ionization energy': 13.6,
381 'magmoms': [1.0],
382 'name': 'Hydrogen',
383 'positions': [[0.0, 0.0, 0.0]],
384 'symbols': 'H',
385 'thermal correction': 1.01},
386 'H2CO': {'CAS No.': 50000,
387 'ZPE': 16.4502,
388 'charges': None,
389 'database': 'G2-1',
390 'description': 'Formaldehyde (H2C=O), C2v symm.',
391 'enthalpy': -26.0,
392 'ionization energy': 10.88,
393 'magmoms': None,
394 'name': 'H_2CO',
395 'positions': [[0.0, 0.0, 0.683501],
396 [0.0, 0.0, -0.536614],
397 [0.0, 0.93439, -1.124164],
398 [0.0, -0.93439, -1.124164]],
399 'symbols': 'OCHH',
400 'thermal correction': 2.3927,
401 'vertical ionization energy': 10.88},
402 'H2O': {'CAS No.': 7732185,
403 'ZPE': 13.2179,
404 'charges': None,
405 'database': 'G2-1',
406 'description': 'Water (H2O), C2v symm.',
407 'enthalpy': -57.8,
408 'ionization energy': 12.62,
409 'magmoms': None,
410 'name': 'H_2O',
411 'positions': [[0.0, 0.0, 0.119262],
412 [0.0, 0.763239, -0.477047],
413 [0.0, -0.763239, -0.477047]],
414 'symbols': 'OHH',
415 'thermal correction': 2.372},
416 'H2O2': {'CAS No.': 7722841,
417 'ZPE': 16.4081,
418 'charges': None,
419 'database': 'G2-1',
420 'description': 'Hydrogen peroxide (HO-OH), C2 symm.',
421 'enthalpy': -32.5,
422 'ionization energy': 10.58,
423 'magmoms': None,
424 'name': 'HOOH',
425 'positions': [[0.0, 0.734058, -0.05275],
426 [0.0, -0.734058, -0.05275],
427 [0.839547, 0.880752, 0.422001],
428 [-0.839547, -0.880752, 0.422001]],
429 'symbols': 'OOHH',
430 'thermal correction': 2.623,
431 'vertical ionization energy': 11.7},
432 'HCN': {'CAS No.': 74908,
433 'ZPE': 10.2654,
434 'charges': None,
435 'database': 'G2-1',
436 'description': 'Hydrogen cyanide (HCN), C*v symm.',
437 'enthalpy': 31.5,
438 'ionization energy': 13.6,
439 'magmoms': None,
440 'name': 'HCN',
441 'positions': [[0.0, 0.0, -0.511747],
442 [0.0, 0.0, 0.664461],
443 [0.0, 0.0, -1.580746]],
444 'symbols': 'CNH',
445 'thermal correction': 2.1768,
446 'vertical ionization energy': 13.61},
447 'HCO': {'CAS No.': 2597446,
448 'ZPE': 8.029,
449 'charges': None,
450 'database': 'G2-1',
451 'description': 'HCO radical, Bent Cs symm.',
452 'enthalpy': 10.0,
453 'ionization energy': 8.12,
454 'magmoms': [1.0, 0.0, 0.0],
455 'name': 'HCO',
456 'positions': [[0.06256, 0.593926, 0.0],
457 [0.06256, -0.596914, 0.0],
458 [-0.875835, 1.211755, 0.0]],
459 'symbols': 'COH',
460 'thermal correction': 2.3864,
461 'vertical ionization energy': 9.31},
462 'HCl': {'CAS No.': 7647010,
463 'ZPE': 4.1673,
464 'charges': None,
465 'database': 'G2-1',
466 'description': 'Hydrogen chloride (HCl), C*v symm.',
467 'enthalpy': -22.1,
468 'ionization energy': 12.74,
469 'magmoms': None,
470 'name': 'HCl',
471 'positions': [[0.0, 0.0, 0.07111], [0.0, 0.0, -1.208868]],
472 'symbols': 'ClH',
473 'thermal correction': 2.0739},
474 'HF': {'CAS No.': 7664393,
475 'ZPE': 5.7994,
476 'charges': None,
477 'database': 'G2-1',
478 'description': 'Hydrogen fluoride (HF), C*v symm.',
479 'enthalpy': -65.1,
480 'ionization energy': 16.03,
481 'magmoms': None,
482 'name': 'HF',
483 'positions': [[0.0, 0.0, 0.093389], [0.0, 0.0, -0.840502]],
484 'symbols': 'FH',
485 'thermal correction': 2.0733,
486 'vertical ionization energy': 16.12},
487 'HOCl': {'CAS No.': 7790923,
488 'ZPE': 8.1539,
489 'charges': None,
490 'database': 'G2-1',
491 'description': 'HOCl molecule, Cs symm.',
492 'enthalpy': -17.8,
493 'ionization energy': 11.12,
494 'magmoms': None,
495 'name': 'HOCl (hypochlorous acid)',
496 'positions': [[0.036702, 1.113517, 0.0],
497 [-0.917548, 1.328879, 0.0],
498 [0.036702, -0.602177, 0.0]],
499 'symbols': 'OHCl',
500 'thermal correction': 2.4416},
501 'Li': {'CAS No.': 7439932,
502 'charges': None,
503 'database': 'G2-1',
504 'description': 'Li atom',
505 'enthalpy': 37.69,
506 'ionization energy': 5.39,
507 'magmoms': [1.0],
508 'name': 'Lithium',
509 'positions': [[0.0, 0.0, 0.0]],
510 'symbols': 'Li',
511 'thermal correction': 1.1},
512 'Li2': {'CAS No.': 14452596,
513 'ZPE': 0.4838,
514 'charges': None,
515 'database': 'G2-1',
516 'description': 'Dilithium (Li2), D*h symm.',
517 'enthalpy': 51.6,
518 'ionization energy': 5.11,
519 'magmoms': None,
520 'name': 'Li_2',
521 'positions': [[0.0, 0.0, 1.38653], [0.0, 0.0, -1.38653]],
522 'symbols': 'LiLi',
523 'thermal correction': 2.3086},
524 'LiF': {'CAS No.': 7789244,
525 'ZPE': 1.4019,
526 'charges': None,
527 'database': 'G2-1',
528 'description': 'Lithium Fluoride (LiF), C*v symm.',
529 'enthalpy': -80.1,
530 'ionization energy': 11.3,
531 'magmoms': None,
532 'name': 'LiF',
533 'positions': [[0.0, 0.0, -1.174965], [0.0, 0.0, 0.391655]],
534 'symbols': 'LiF',
535 'thermal correction': 2.099},
536 'LiH': {'CAS No.': 7580678,
537 'ZPE': 2.0149,
538 'charges': None,
539 'database': 'G2-1',
540 'description': 'Lithium hydride (LiH), C*v symm.',
541 'enthalpy': 33.3,
542 'ionization energy': 7.9,
543 'magmoms': None,
544 'name': 'LiH',
545 'positions': [[0.0, 0.0, 0.41], [0.0, 0.0, -1.23]],
546 'symbols': 'LiH',
547 'thermal correction': 2.0783},
548 'N': {'CAS No.': 17778880,
549 'charges': None,
550 'database': 'G2-1',
551 'description': 'N atom',
552 'enthalpy': 112.53,
553 'ionization energy': 14.53,
554 'magmoms': [3.0],
555 'name': 'Nitrogen',
556 'positions': [[0.0, 0.0, 0.0]],
557 'symbols': 'N',
558 'thermal correction': 1.04},
559 'N2': {'CAS No.': 7727379,
560 'ZPE': 3.4243,
561 'charges': None,
562 'database': 'G2-1',
563 'description': 'N2 molecule, D*h symm.',
564 'enthalpy': 0.0,
565 'ionization energy': 15.58,
566 'magmoms': None,
567 'name': 'N_2',
568 'positions': [[0.0, 0.0, 0.56499], [0.0, 0.0, -0.56499]],
569 'symbols': 'NN',
570 'thermal correction': 2.0733,
571 'vertical ionization energy': 15.58},
572 'N2H4': {'CAS No.': 302012,
573 'ZPE': 32.9706,
574 'charges': None,
575 'database': 'G2-1',
576 'description': 'Hydrazine (H2N-NH2), C2 symm.',
577 'enthalpy': 22.8,
578 'ionization energy': 8.1,
579 'magmoms': None,
580 'name': 'H_2NNH_2',
581 'positions': [[0.0, 0.718959, -0.077687],
582 [0.0, -0.718959, -0.077687],
583 [0.211082, 1.092752, 0.847887],
584 [-0.948214, 1.005026, -0.304078],
585 [-0.211082, -1.092752, 0.847887],
586 [0.948214, -1.005026, -0.304078]],
587 'symbols': 'NNHHHH',
588 'thermal correction': 2.6531,
589 'vertical ionization energy': 8.98},
590 'NH': {'CAS No.': 13774920,
591 'ZPE': 4.5739,
592 'charges': None,
593 'database': 'G2-1',
594 'description': 'NH, triplet, C*v symm.',
595 'enthalpy': 85.2,
596 'ionization energy': 13.1,
597 'magmoms': [2.0, 0.0],
598 'name': 'NH',
599 'positions': [[0.0, 0.0, 0.129929], [0.0, 0.0, -0.909501]],
600 'symbols': 'NH',
601 'thermal correction': 2.0739,
602 'vertical ionization energy': 13.49},
603 'NH2': {'CAS No.': 13770406,
604 'ZPE': 11.742,
605 'charges': None,
606 'database': 'G2-1',
607 'description': 'NH2 radical, C2v symm, 2-B1.',
608 'enthalpy': 45.1,
609 'ionization energy': 10.78,
610 'magmoms': [1.0, 0.0, 0.0],
611 'name': 'NH_2',
612 'positions': [[0.0, 0.0, 0.14169],
613 [0.0, 0.806442, -0.495913],
614 [0.0, -0.806442, -0.495913]],
615 'symbols': 'NHH',
616 'thermal correction': 2.3726,
617 'vertical ionization energy': 12.0},
618 'NH3': {'CAS No.': 7664417,
619 'ZPE': 21.2462,
620 'charges': None,
621 'database': 'G2-1',
622 'description': 'Ammonia (NH3), C3v symm.',
623 'enthalpy': -11.0,
624 'ionization energy': 10.07,
625 'magmoms': None,
626 'name': 'NH_3',
627 'positions': [[0.0, 0.0, 0.116489],
628 [0.0, 0.939731, -0.271808],
629 [0.813831, -0.469865, -0.271808],
630 [-0.813831, -0.469865, -0.271808]],
631 'symbols': 'NHHH',
632 'thermal correction': 2.3896,
633 'vertical ionization energy': 10.82},
634 'NO': {'CAS No.': 10102439,
635 'ZPE': 2.7974,
636 'charges': None,
637 'database': 'G2-1',
638 'description': 'NO radical, C*v symm, 2-Pi.',
639 'enthalpy': 21.6,
640 'ionization energy': 9.26,
641 'magmoms': [0.6, 0.4],
642 'name': 'NO',
643 'positions': [[0.0, 0.0, -0.609442], [0.0, 0.0, 0.533261]],
644 'symbols': 'NO',
645 'thermal correction': 2.0745,
646 'vertical ionization energy': 9.26},
647 'Na': {'CAS No.': 7440235,
648 'charges': None,
649 'database': 'G2-1',
650 'description': 'Na atom',
651 'enthalpy': 25.69,
652 'ionization energy': 5.14,
653 'magmoms': [1.0],
654 'name': 'Sodium',
655 'positions': [[0.0, 0.0, 0.0]],
656 'symbols': 'Na',
657 'thermal correction': 1.54},
658 'Na2': {'CAS No.': 25681792,
659 'ZPE': 0.2246,
660 'charges': None,
661 'database': 'G2-1',
662 'description': 'Disodium (Na2), D*h symm.',
663 'enthalpy': 34.0,
664 'ionization energy': 4.89,
665 'magmoms': None,
666 'name': 'Na_2',
667 'positions': [[0.0, 0.0, 1.576262], [0.0, 0.0, -1.576262]],
668 'symbols': 'NaNa',
669 'thermal correction': 2.4699},
670 'NaCl': {'CAS No.': 7647145,
671 'ZPE': 0.5152,
672 'charges': None,
673 'database': 'G2-1',
674 'description': 'Sodium Chloride (NaCl), C*v symm.',
675 'enthalpy': -43.6,
676 'ionization energy': 9.2,
677 'magmoms': None,
678 'name': 'NaCl',
679 'positions': [[0.0, 0.0, -1.45166], [0.0, 0.0, 0.93931]],
680 'symbols': 'NaCl',
681 'thermal correction': 2.2935,
682 'vertical ionization energy': 9.8},
683 'O': {'CAS No.': 17778802,
684 'charges': None,
685 'database': 'G2-1',
686 'description': 'O atom',
687 'enthalpy': 58.99,
688 'ionization energy': 13.62,
689 'magmoms': [2.0],
690 'name': 'Oxygen',
691 'positions': [[0.0, 0.0, 0.0]],
692 'symbols': 'O',
693 'thermal correction': 1.04},
694 'O2': {'CAS No.': 7782447,
695 'ZPE': 2.3444,
696 'charges': None,
697 'database': 'G2-1',
698 'description': 'O2 molecule, D*h symm, Triplet.',
699 'enthalpy': 0.0,
700 'ionization energy': 12.07,
701 'magmoms': [1.0, 1.0],
702 'name': 'O_2',
703 'positions': [[0.0, 0.0, 0.622978], [0.0, 0.0, -0.622978]],
704 'symbols': 'OO',
705 'thermal correction': 2.0752,
706 'vertical ionization energy': 12.3},
707 'OH': {'CAS No.': 3352576,
708 'ZPE': 5.2039,
709 'charges': None,
710 'database': 'G2-1',
711 'description': 'OH radical, C*v symm.',
712 'enthalpy': 9.4,
713 'ionization energy': 13.02,
714 'magmoms': [0.5, 0.5],
715 'name': 'OH',
716 'positions': [[0.0, 0.0, 0.108786], [0.0, 0.0, -0.870284]],
717 'symbols': 'OH',
718 'thermal correction': 2.0739},
719 'P': {'CAS No.': 7723140,
720 'charges': None,
721 'database': 'G2-1',
722 'description': 'P atom',
723 'enthalpy': 75.42,
724 'ionization energy': 10.49,
725 'magmoms': [3.0],
726 'name': 'Phosphorus',
727 'positions': [[0.0, 0.0, 0.0]],
728 'symbols': 'P',
729 'thermal correction': 1.28},
730 'P2': {'CAS No.': 12185090,
731 'ZPE': 1.1358,
732 'charges': None,
733 'database': 'G2-1',
734 'description': 'P2 molecule, D*h symm.',
735 'enthalpy': 34.3,
736 'ionization energy': 10.53,
737 'magmoms': None,
738 'name': 'P_2',
739 'positions': [[0.0, 0.0, 0.966144], [0.0, 0.0, -0.966144]],
740 'symbols': 'PP',
741 'thermal correction': 2.1235,
742 'vertical ionization energy': 10.62},
743 'PH2': {'CAS No.': 13765430,
744 'ZPE': 8.2725,
745 'charges': None,
746 'database': 'G2-1',
747 'description': 'PH2 radical, C2v symm.',
748 'enthalpy': 33.1,
749 'ionization energy': 9.82,
750 'magmoms': [1.0, 0.0, 0.0],
751 'name': 'PH_2 (Phosphino radical)',
752 'positions': [[0.0, 0.0, 0.115396],
753 [0.0, 1.025642, -0.865468],
754 [0.0, -1.025642, -0.865468]],
755 'symbols': 'PHH',
756 'thermal correction': 2.3845},
757 'PH3': {'CAS No.': 7803512,
758 'ZPE': 14.7885,
759 'charges': None,
760 'database': 'G2-1',
761 'description': 'Phosphine (PH3), C3v symm.',
762 'enthalpy': 1.3,
763 'ionization energy': 9.87,
764 'magmoms': None,
765 'name': 'PH_3',
766 'positions': [[0.0, 0.0, 0.124619],
767 [0.0, 1.200647, -0.623095],
768 [1.039791, -0.600323, -0.623095],
769 [-1.039791, -0.600323, -0.623095]],
770 'symbols': 'PHHH',
771 'thermal correction': 2.4203,
772 'vertical ionization energy': 10.95},
773 'S': {'CAS No.': 7704349,
774 'charges': None,
775 'database': 'G2-1',
776 'description': 'S atom',
777 'enthalpy': 65.66,
778 'ionization energy': 10.36,
779 'magmoms': [2.0],
780 'name': 'Sulfur',
781 'positions': [[0.0, 0.0, 0.0]],
782 'symbols': 'S',
783 'thermal correction': 1.05},
784 'S2': {'CAS No.': 23550450,
785 'ZPE': 1.0078,
786 'charges': None,
787 'database': 'G2-1',
788 'description': 'S2 molecule, D*h symm, triplet.',
789 'enthalpy': 30.7,
790 'ionization energy': 9.36,
791 'magmoms': [1.0, 1.0],
792 'name': 'S_2',
793 'positions': [[0.0, 0.0, 0.960113], [0.0, 0.0, -0.960113]],
794 'symbols': 'SS',
795 'thermal correction': 2.1436,
796 'vertical ionization energy': 9.55},
797 'SH2': {'CAS No.': 7783064,
798 'ZPE': 9.3129,
799 'charges': None,
800 'database': 'G2-1',
801 'description': 'Hydrogen sulfide (H2S), C2v symm.',
802 'enthalpy': -4.9,
803 'ionization energy': 10.46,
804 'magmoms': None,
805 'name': 'SH_2',
806 'positions': [[0.0, 0.0, 0.102135],
807 [0.0, 0.974269, -0.817083],
808 [0.0, -0.974269, -0.817083]],
809 'symbols': 'SHH',
810 'thermal correction': 2.3808,
811 'vertical ionization energy': 10.5},
812 'SO': {'CAS No.': 13827322,
813 'ZPE': 1.6158,
814 'charges': None,
815 'database': 'G2-1',
816 'description': 'Sulfur monoxide (SO), C*v symm, triplet.',
817 'enthalpy': 1.2,
818 'ionization energy': 11.29,
819 'magmoms': [1.0, 1.0],
820 'name': 'SO',
821 'positions': [[0.0, 0.0, -1.015992], [0.0, 0.0, 0.507996]],
822 'symbols': 'OS',
823 'thermal correction': 2.0877},
824 'SO2': {'CAS No.': 7446095,
825 'ZPE': 4.3242,
826 'charges': None,
827 'database': 'G2-1',
828 'description': 'Sulfur dioxide (SO2), C2v symm.',
829 'enthalpy': -71.0,
830 'ionization energy': 12.35,
831 'magmoms': None,
832 'name': 'SO_2',
833 'positions': [[0.0, 0.0, 0.370268],
834 [0.0, 1.277617, -0.370268],
835 [0.0, -1.277617, -0.370268]],
836 'symbols': 'SOO',
837 'thermal correction': 2.5245,
838 'vertical ionization energy': 12.5},
839 'Si': {'CAS No.': 7440213,
840 'charges': None,
841 'database': 'G2-1',
842 'description': 'Si atom',
843 'enthalpy': 106.6,
844 'ionization energy': 8.15,
845 'magmoms': [2.0],
846 'name': 'Silicon',
847 'positions': [[0.0, 0.0, 0.0]],
848 'symbols': 'Si',
849 'thermal correction': 0.76},
850 'Si2': {'CAS No.': 12597352,
851 'ZPE': 0.7028,
852 'charges': None,
853 'database': 'G2-1',
854 'description': 'Si2 molecule, D*h symm, Triplet (3-Sigma-G-).',
855 'enthalpy': 139.9,
856 'ionization energy': 7.9,
857 'magmoms': [1.0, 1.0],
858 'name': 'Si_2 (Silicon diatomic)',
859 'positions': [[0.0, 0.0, 1.130054], [0.0, 0.0, -1.130054]],
860 'symbols': 'SiSi',
861 'thermal correction': 2.2182},
862 'Si2H6': {'CAS No.': 1590870,
863 'ZPE': 30.2265,
864 'charges': None,
865 'database': 'G2-1',
866 'description': 'Disilane (H3Si-SiH3), D3d symm.',
867 'enthalpy': 19.1,
868 'ionization energy': 9.74,
869 'magmoms': None,
870 'name': 'Si_2H_6',
871 'positions': [[0.0, 0.0, 1.167683],
872 [0.0, 0.0, -1.167683],
873 [0.0, 1.393286, 1.68602],
874 [-1.206621, -0.696643, 1.68602],
875 [1.206621, -0.696643, 1.68602],
876 [0.0, -1.393286, -1.68602],
877 [-1.206621, 0.696643, -1.68602],
878 [1.206621, 0.696643, -1.68602]],
879 'symbols': 'SiSiHHHHHH',
880 'thermal correction': 3.7927,
881 'vertical ionization energy': 10.53},
882 'SiH2_s1A1d': {'CAS No.': 13825906,
883 'ZPE': 7.1875,
884 'charges': None,
885 'database': 'G2-1',
886 'description': 'Singlet silylene (SiH2), C2v symm, 1-A1.',
887 'enthalpy': 65.2,
888 'ionization energy': 8.92,
889 'magmoms': None,
890 'name': 'SiH_2 (^1A_1)(silicon dihydride)',
891 'positions': [[0.0, 0.0, 0.131272],
892 [0.0, 1.096938, -0.918905],
893 [0.0, -1.096938, -0.918905]],
894 'symbols': 'SiHH',
895 'thermal correction': 2.3927},
896 'SiH2_s3B1d': {'CAS No.': 13825906,
897 'ZPE': 7.4203,
898 'charges': None,
899 'database': 'G2-1',
900 'description': 'Triplet silylene (SiH2), C2v symm, 3-B1.',
901 'enthalpy': 86.2,
902 'magmoms': [2.0, 0.0, 0.0],
903 'name': 'SiH_2 (^3B_1)(silicon dihydride)',
904 'positions': [[0.0, 0.0, 0.094869],
905 [0.0, 1.271862, -0.664083],
906 [0.0, -1.271862, -0.664083]],
907 'symbols': 'SiHH',
908 'thermal correction': 2.4078},
909 'SiH3': {'CAS No.': 13765441,
910 'ZPE': 13.0898,
911 'charges': None,
912 'database': 'G2-1',
913 'description': 'Silyl radical (SiH3), C3v symm.',
914 'enthalpy': 47.9,
915 'ionization energy': 8.14,
916 'magmoms': [1.0, 0.0, 0.0, 0.0],
917 'name': 'SiH_3',
918 'positions': [[0.0, 0.0, 0.079299],
919 [0.0, 1.41328, -0.370061],
920 [1.223937, -0.70664, -0.370061],
921 [-1.223937, -0.70664, -0.370061]],
922 'symbols': 'SiHHH',
923 'thermal correction': 2.4912,
924 'vertical ionization energy': 8.74},
925 'SiH4': {'CAS No.': 7803625,
926 'ZPE': 19.2664,
927 'charges': None,
928 'database': 'G2-1',
929 'description': 'Silane (SiH4), Td symm.',
930 'enthalpy': 8.2,
931 'ionization energy': 11.0,
932 'magmoms': None,
933 'name': 'SiH_4',
934 'positions': [[0.0, 0.0, 0.0],
935 [0.856135, 0.856135, 0.856135],
936 [-0.856135, -0.856135, 0.856135],
937 [-0.856135, 0.856135, -0.856135],
938 [0.856135, -0.856135, -0.856135]],
939 'symbols': 'SiHHHH',
940 'thermal correction': 2.5232,
941 'vertical ionization energy': 12.3},
942 'SiO': {'CAS No.': 10097286,
943 'ZPE': 1.7859,
944 'charges': None,
945 'database': 'G2-1',
946 'description': 'Silicon monoxide (SiO), C*v symm.',
947 'enthalpy': -24.6,
948 'ionization energy': 11.49,
949 'magmoms': None,
950 'name': 'SiO',
951 'positions': [[0.0, 0.0, 0.560846], [0.0, 0.0, -0.98148]],
952 'symbols': 'SiO',
953 'thermal correction': 2.0821}}
955def get_ionization_energy(name, vertical=True):
956 """Return the experimental ionization energy from the database.
958 If vertical is True, the vertical ionization energy is returned if
959 available.
960 """
961 if name not in data:
962 raise KeyError('System %s not in database.' % name)
963 elif 'ionization energy' not in data[name]:
964 raise KeyError('No data on ionization energy for system %s.' % name)
965 else:
966 if vertical and 'vertical ionization energy' in data[name]:
967 return data[name]['vertical ionization energy']
968 else:
969 return data[name]['ionization energy']
972def get_atomization_energy(name):
973 """Determine extrapolated experimental atomization energy from the database.
975 The atomization energy is extrapolated from experimental heats of
976 formation at room temperature, using calculated zero-point energies
977 and thermal corrections.
979 The atomization energy is returned in kcal/mol = 43.36 meV:
981 >>> from ase.units import *; print kcal / mol
982 0.0433641146392
984 """
985 d = data[name]
986 e = d['enthalpy']
987 z = d['ZPE']
988 dh = d['thermal correction']
989 ae = -e + z + dh
990 for a in string2symbols(d['symbols']):
991 h = data[a]['enthalpy']
992 dh = data[a]['thermal correction']
993 ae += h - dh
994 return ae