1# flake8: noqa 

2""" 

3The following contains a database of 24 gas-phase reaction barrier heights for small molecules. 

4It is the DBH24 (diverse barrier heights) set of the Truhlar group, 

5with 12 forward and 12 backward barriers. 

6All geometries are from 

7Zheng, Zhao and Truhler, "J. Chem. Theo. Comput.", 3:569-582, 2007 

8while energies are from 

9Zheng, Zhao and Truhler, "J. Chem. Theo. Comput.", 5:808-821, 2009 

10""" 

11 

12from ase.atoms import Atoms 

13 

14dbh24 = ['dbh24_H', 'dbh24_N2O','dbh24_OH','dbh24_N2','dbh24_tst_H_N2O__OH_N2', 

15 'dbh24_HCl','dbh24_tst_H_ClH__HCl_H', 

16 'dbh24_CH3','dbh24_FCl','dbh24_CH3F','dbh24_Cl','dbh24_tst_CH3_FCl__CH3F_Cl', 

17 'dbh24_Cl-ion_CH3Cl','dbh24_tst_Cl-ion_CH3Cl', 

18 'dbh24_F-ion_CH3Cl','dbh24_Cl-ion_CH3F','dbh24_tst-Cl-ion_CH3F__F_ion_CH3Cl', 

19 'dbh24_OH-ion','dbh24_CH3OH','dbh24_F-ion','dbh24_tst-OH-ion_CH3F__F_ion_CH3OH', 

20 'dbh24_HN2','dbh24_tst_H_N2__HN2', 

21 'dbh24_C2H4','dbh24_CH3CH2','dbh24_tst_H_C2H4__CH3CH2', 

22 'dbh24_HCN','dbh24_HNC','dbh24_tst_HCN__HNC', 

23 'dbh24_CH4','dbh24_H2O','dbh24_tst_OH_CH4__CH3_H2O', 

24 'dbh24_H2','dbh24_O','dbh24_tst_H_OH__O_H2', 

25 'dbh24_H2S','dbh24_HS','dbh24_tst_H_H2S__H2_HS'] 

26 

27dbh24_reaction_list = { 

28'dbh24_r1': { 

29 'description': 'HAT 1', 

30 'number': 1, 

31 'initial': ['dbh24_H', 'dbh24_N2O'], 

32 'final': ['dbh24_OH','dbh24_N2'], 

33 'tst': 'dbh24_tst_H_N2O__OH_N2'}, 

34'dbh24_r2': { 

35 'description': 'HAT 2', 

36 'number': 2, 

37 'initial': ['dbh24_H', 'dbh24_HCl'], 

38 'final': ['dbh24_HCl', 'dbh24_H'], 

39 'tst': 'dbh24_tst_H_ClH__HCl_H'}, 

40'dbh24_r3': { 

41 'description': 'HAT 3', 

42 'number': 3, 

43 'initial': ['dbh24_CH3', 'dbh24_FCl'], 

44 'final': ['dbh24_CH3F', 'dbh24_Cl'], 

45 'tst': 'dbh24_tst_CH3_FCl__CH3F_Cl'}, 

46'dbh24_r4': { 

47 'description': 'NS 1', 

48 'number': 4, 

49 'initial': ['dbh24_Cl-ion_CH3Cl'], 

50 'final': ['dbh24_Cl-ion_CH3Cl'], 

51 'tst': 'dbh24_tst_Cl-ion_CH3Cl'}, 

52'dbh24_r5': { 

53 'description': 'NS 2', 

54 'number': 5, 

55 'initial': ['dbh24_F-ion_CH3Cl'], 

56 'final': ['dbh24_Cl-ion_CH3F'], 

57 'tst': 'dbh24_tst-Cl-ion_CH3F__F_ion_CH3Cl'}, 

58'dbh24_r6': { 

59 'description': 'NS 3', 

60 'number': 6, 

61 'initial': ['dbh24_OH-ion', 'dbh24_CH3F'], 

62 'final': ['dbh24_CH3OH', 'dbh24_F-ion'], 

63 'tst': 'dbh24_tst-OH-ion_CH3F__F_ion_CH3OH'}, 

64'dbh24_r7': { 

65 'description': 'UA 1', 

66 'number': 7, 

67 'initial': ['dbh24_H', 'dbh24_N2'], 

68 'final': ['dbh24_HN2'], 

69 'tst': 'dbh24_tst_H_N2__HN2'}, 

70'dbh24_r8': { 

71 'description': 'UA 2', 

72 'number': 8, 

73 'initial': ['dbh24_H', 'dbh24_C2H4'], 

74 'final': ['dbh24_CH3CH2'], 

75 'tst': 'dbh24_tst_H_C2H4__CH3CH2'}, 

76'dbh24_r9': { 

77 'description': 'UA 3', 

78 'number': 9, 

79 'initial': ['dbh24_HCN'], 

80 'final': ['dbh24_HNC'], 

81 'tst': 'dbh24_tst_HCN__HNC'}, 

82'dbh24_r10': { 

83 'description': 'HT 1', 

84 'number': 10, 

85 'initial': ['dbh24_OH', 'dbh24_CH4'], 

86 'final': ['dbh24_CH3', 'dbh24_H2O'], 

87 'tst': 'dbh24_tst_OH_CH4__CH3_H2O'}, 

88'dbh24_r11': { 

89 'description': 'HT 2', 

90 'number': 11, 

91 'initial': ['dbh24_H', 'dbh24_OH'], 

92 'final': ['dbh24_O', 'dbh24_H2'], 

93 'tst': 'dbh24_tst_H_OH__O_H2'}, 

94'dbh24_r12': { 

95 'description': 'HT 3', 

96 'number': 12, 

97 'initial': ['dbh24_H', 'dbh24_H2S'], 

98 'final': ['dbh24_H2', 'dbh24_HS'], 

99 'tst': 'dbh24_tst_H_H2S__H2_HS'} 

100} 

101 

102data = { 

103# reaction 1 = HAT 1 

104'dbh24_H': { 

105 'name': 'dbh24_H', 

106 'symbols': 'H', 

107 'magmoms': [1.], 

108 'charge': 0., 

109 'positions': [[0. , 0. , 0.]]}, 

110'dbh24_N2O': { 

111 'name': "dbh24_N2O", 

112 'symbols': 'NNO', 

113 'magmoms': None, 

114 'charge': 0., 

115 'positions': [[ 0. , 0. , -1.195674], 

116 [ 0. , 0. , -0.075111], 

117 [ 0. , 0. , 1.111937]]}, 

118'dbh24_OH': { 

119 'name': "dbh24_OH", 

120 'symbols': 'OH', 

121 'magmoms': [ 1., 0.], 

122 'charge': 0., 

123 'positions': [[ 0. , 0. , 0.106894], 

124 [ 0. , 0. , -0.855149]]}, 

125'dbh24_N2': { 

126 'name': "dbh24_N2", 

127 'symbols': 'NN', 

128 'magmoms': None, 

129 'charge': 0., 

130 'positions': [[ 0. , 0. , 0.548555], 

131 [ 0. , 0. , -0.548555]]}, 

132'dbh24_tst_H_N2O__OH_N2': { 

133 'name': "dbh24_tst_H_N2O__OH_N2", 

134 'Vf': 17.13, # kcal/mol 

135 'Vb': 82.47, # kcal/mol 

136 'symbols': 'HONN', 

137 'magmoms': [1., 0., 0., 0.], 

138 'charge': 0., 

139 'positions': [[ -0.303286, -1.930712, 0.], 

140 [ -0.861006, -0.621526, 0.], 

141 [ 0.000000, 0.257027, 0.], 

142 [ 1.027333, 0.729104, 0.]]}, 

143# reaction 2 = HAT 2 

144'dbh24_HCl': { 

145 'name': "dbh24_HCl", 

146 'symbols': 'HCl', 

147 'magmoms': None, 

148 'charge': 0., 

149 'positions': [[ 0. , 0. , -1.203645], 

150 [ 0. , 0. , 0.070803]]}, 

151'dbh24_tst_H_ClH__HCl_H': { 

152 'name': "dbh24_tst_H_ClH__HCl_H", 

153 'Vf': 18.00, # kcal/mol 

154 'Vb': 18.00, # kcal/mol 

155 'symbols': 'HClH', 

156 'magmoms': [1., 0., 0.], 

157 'charge': 0., 

158 'positions': [[ 0., 0., 1.485800], 

159 [ 0., 0., 0. ], 

160 [ 0., 0., -1.485800]]}, 

161# reaction 3 = HAT 3 

162'dbh24_CH3': { 

163 'name': "dbh24_CH3", 

164 'symbols': 'CHHH', 

165 'magmoms': [1.,0.,0.,0.], 

166 'charge': 0., 

167 'positions': [[ 0., 0., 0.], 

168 [ 1.077317, 0., 0.], 

169 [ -0.538659, 0.932984, 0.], 

170 [ -0.538659, -0.932984, 0.]]}, 

171'dbh24_FCl': { 

172 'name': "dbh24_FCl", 

173 'symbols': 'FCl', 

174 'magmoms': None, 

175 'charge': 0., 

176 'positions': [[ 0., 0., -1.065985], 

177 [ 0., 0., 0.564345]]}, 

178'dbh24_CH3F': { 

179 'name': "dbh24_CH3F", 

180 'symbols': 'CFHHH', 

181 'magmoms': None, 

182 'charge': 0., 

183 'positions': [[ -0.632074, 0.000001, 0.000000], 

184 [ 0.749117, 0.000002, -0.000002], 

185 [ -0.983182, -0.338489, 0.972625], 

186 [ -0.983222, 1.011553, -0.193172], 

187 [ -0.983203, -0.673084, -0.779437]]}, 

188'dbh24_Cl': { 

189 'name': 'dbh24_Cl', 

190 'symbols': 'Cl', 

191 'magmoms': [1.], 

192 'charge': 0., 

193 'positions': [[0. , 0. , 0.]]}, 

194'dbh24_tst_CH3_FCl__CH3F_Cl': { 

195 'name': "dbh24_tst_CH3_FCl__CH3F_Cl", 

196 'Vf': 6.75, # kcal/mol 

197 'Vb': 60.00, # kcal/mol 

198 'symbols': 'ClFCHHH', 

199 'magmoms': [0.,0.,1.,0.,0.,0.], 

200 'charge': 0., 

201 'positions': [[ 1.454749, -0.001237, -0.000040], 

202 [ -0.323587, 0.004631, 0.000124], 

203 [ -2.387418, -0.002147, -0.000073], 

204 [ -2.495086, -0.855361, -0.649404], 

205 [ -2.497313, -0.138673, 1.063139], 

206 [ -2.501537, 0.986269, -0.413734]]}, 

207# reaction 4 = NS 1 

208'dbh24_Cl-ion_CH3Cl': { 

209 'name': "dbh24_Cl-ion_CH3Cl", 

210 'symbols': 'ClCHHHCl', 

211 'magmoms': None, 

212 'charge': -1., 

213 'positions': [[ 0.000000, 0.000000, -2.384735], 

214 [ 0.000000, 0.000000, -0.566331], 

215 [ 0.000000, 1.025066, -0.224379], 

216 [-0.887734, -0.512533, -0.224379], 

217 [ 0.887734, -0.512533, -0.224379], 

218 [ 0.000000, 0.000000, 2.624213]]}, 

219'dbh24_tst_Cl-ion_CH3Cl': { 

220 'name': "dbh24_tst_Cl-ion_CH3Cl", 

221 'Vf': 13.41, # kcal/mol 

222 'Vb': 13.41, # kcal/mol 

223 'symbols': 'ClCHHHCl', 

224 'magmoms': None, 

225 'charge': -1., 

226 'positions': [[ 0.000025, 0.019526, 2.322499], 

227 [ 0.000513, 0.000486, -0.000089], 

228 [ 0.761278, -0.750733, 0.006377], 

229 [-1.030451, -0.282724, 0.002147], 

230 [ 0.270728, 1.034927, -0.008697], 

231 [-0.000297, -0.019784, -2.322458]]}, 

232# reaction 5 = NS 2 

233'dbh24_F-ion_CH3Cl': { 

234 'name': "dbh24_F-ion_CH3Cl", 

235 'symbols': 'ClCHHHF', 

236 'magmoms': None, 

237 'charge': -1., 

238 'positions': [[ 0.000000, 0.000000, 1.623138], 

239 [ 0.000000, 0.000000, -0.227358], 

240 [ 0.000000, 1.026321, -0.555141], 

241 [ 0.888820, -0.513160, -0.555141], 

242 [-0.888820, -0.513160, -0.555141], 

243 [ 0.000000, 0.000000, -2.729308]]}, 

244'dbh24_Cl-ion_CH3F': { 

245 'name': "dbh24_Cl-ion_CH3F", 

246 'symbols': 'FCHHHCl', 

247 'magmoms': None, 

248 'charge': -1., 

249 'positions': [[ 0.000000, 0.000000, -2.648539], 

250 [ 0.000000, 0.000000, -1.240170], 

251 [ 0.000000, 1.024719, -0.886406], 

252 [-0.887432, -0.512359, -0.886406], 

253 [ 0.887432, -0.512359, -0.886406], 

254 [ 0.000000, 0.000000, 1.996299]]}, 

255'dbh24_tst-Cl-ion_CH3F__F_ion_CH3Cl': { 

256 'name': "dbh24_tst-Cl-ion_CH3F__F_ion_CH3Cl", 

257 'Vf': 3.44, # kcal/mol 

258 'Vb': 29.42, # kcal/mol 

259 'symbols': 'FCHHHCl', 

260 'magmoms': None, 

261 'charge': -1., 

262 'positions': [[ 0.000000, 0.000000, -2.537929], 

263 [ 0.000000, 0.000000, -0.488372], 

264 [ 1.062087, 0.000000, -0.614972], 

265 [-0.531044, 0.919794, -0.614972], 

266 [-0.531044, -0.919794, -0.614972], 

267 [ 0.000000, 0.000000, 1.624501]]}, 

268# reaction 6 = NS 3 

269'dbh24_OH-ion': { 

270 'name': "dbh24_OH-ion", 

271 'symbols': 'OH', 

272 'magmoms': None, 

273 'charge': -1., 

274 'positions': [[ 0.000000, 0.000000, 0.106894], 

275 [ 0.000000, 0.000000, -0.855149]]}, 

276'dbh24_CH3OH': { 

277 'name': "dbh24_CH3OH", 

278 'symbols': 'COHHHH', 

279 'magmoms': None, 

280 'charge': 0., 

281 'positions': [[ -0.046423, 0.663069, 0.000000], 

282 [ -0.046423, -0.755063, 0.000000], 

283 [ -1.086956, 0.975938, 0.000000], 

284 [ 0.860592, -1.057039, 0.000000], 

285 [ 0.438145, 1.071594, 0.889539], 

286 [ 0.438145, 1.071594, -0.889539]]}, 

287'dbh24_F-ion': { 

288 'name': "dbh24_F-ion", 

289 'symbols': 'F', 

290 'magmoms': None, 

291 'charge': -1., 

292 'positions': [[ 0.0, 0.0, 0.0]]}, 

293'dbh24_tst-OH-ion_CH3F__F_ion_CH3OH': { 

294 'name': "dbh24_tst-OH-ion_CH3F__F_ion_CH3OH", 

295 'Vf': -2.44, # kcal/mol 

296 'Vb': 17.66, # kcal/mol 

297 'symbols': 'FCHHHOH', 

298 'magmoms': None, 

299 'charge': -1., 

300 'positions': [[ 1.850614, -0.013179, -0.000128], 

301 [ 0.090857, 0.010586, 0.000269], 

302 [ 0.040907, 1.079548, -0.011749], 

303 [ 0.037163, -0.528013, -0.922944], 

304 [ 0.037486, -0.507463, 0.935132], 

305 [-1.892801, 0.103266, -0.000118], 

306 [-2.173821, -0.815112, 0.000039]]}, 

307# reaction 7 = UA 1 

308'dbh24_HN2': { 

309 'name': "dbh24_HN2", 

310 'symbols': 'NNH', 

311 'magmoms': [1., 0., 0.], 

312 'charge': 0., 

313 'positions': [[ -0.062442, 0.659491, 0.000000], 

314 [ -0.062442, -0.518709, 0.000000], 

315 [ 0.874194, -0.985478, 0.000000]]}, 

316'dbh24_tst_H_N2__HN2': { 

317 'name': "dbh24_tst_H_N2__HN2", 

318 'Vf': 14.36, # kcal/mol 

319 'Vb': 10.61, # kcal/mol 

320 'symbols': 'NNH', 

321 'magmoms': [1., 0., 0.], 

322 'charge': 0., 

323 'positions': [[ 0.084563, -0.642934, 0.000000], 

324 [ 0.084563, 0.479877, 0.000000], 

325 [-1.183883, 1.141399, 0.000000]]}, 

326# reaction 8 = UA 2 

327'dbh24_C2H4': { 

328 'name': "dbh24_C2H4", 

329 'symbols': 'CCHHHH', 

330 'magmoms': None, 

331 'charge': 0., 

332 'positions': [[ 0.000000, 0.000000, 0.665593], 

333 [ 0.000000, 0.000000, -0.665593], 

334 [ 0.000000, 0.921495, 1.231668], 

335 [ 0.000000, -0.921495, 1.231668], 

336 [ 0.000000, 0.921495, -1.231668], 

337 [ 0.000000, -0.921495, -1.231668]]}, 

338'dbh24_CH3CH2': { 

339 'name': "dbh24_CH3CH2", 

340 'symbols': 'CCHHHHH', 

341 'magmoms': [1.,0.,0.,0.,0.,0.,0.], 

342 'charge': 0., 

343 'positions': [[ -0.258719, -0.816829, 0.000000], 

344 [ -0.250987, 0.674191, 0.000000], 

345 [ 0.758830, -1.225939, 0.000000], 

346 [ -0.758830, -1.213866, 0.883419], 

347 [ -0.758830, -1.213866,-0.883419], 

348 [ -0.170021, 1.225939,-0.924320], 

349 [ -0.170021, 1.225939, 0.924320]]}, 

350'dbh24_tst_H_C2H4__CH3CH2': { 

351 'name': "dbh24_tst_H_C2H4__CH3CH2", 

352 'Vf': 1.72, # kcal/mol 

353 'Vb': 41.75, # kcal/mol 

354 'symbols': 'CCHHHHH', 

355 'magmoms': [1.,0.,0.,0.,0.,0.,0.], 

356 'charge': 0., 

357 'positions': [[ -0.567877, 0.000051, -0.218958], 

358 [ 0.751139, -0.000036, 0.041932], 

359 [ -1.493884, -0.000488, 1.531765], 

360 [ -1.101691, 0.920651, -0.408626], 

361 [ -1.102022, -0.920234, -0.409110], 

362 [ 1.299128, -0.922344, 0.173763], 

363 [ 1.298899, 0.922325, 0.174363]]}, 

364# reaction 9 = UA 3 

365'dbh24_HCN': { 

366 'name': "dbh24_HCN", 

367 'symbols': 'CNH', 

368 'magmoms': None, 

369 'charge': 0., 

370 'positions': [[ 0.000000, 0.000000, -0.500365], 

371 [ 0.000000, 0.000000, 0.652640], 

372 [ 0.000000, 0.000000, -1.566291]]}, 

373'dbh24_HNC': { 

374 'name': "dbh24_HNC", 

375 'symbols': 'CNH', 

376 'magmoms': None, 

377 'charge': 0., 

378 'positions': [[ 0.000000, 0.000000, -0.737248], 

379 [ 0.000000, 0.000000, 0.432089], 

380 [ 0.000000, 0.000000, 1.426960]]}, 

381'dbh24_tst_HCN__HNC': { 

382 'name': "dbh24_tst_HCN__HNC", 

383 'Vf': 48.07, # kcal/mol 

384 'Vb': 32.82, # kcal/mol 

385 'symbols': 'CNH', 

386 'magmoms': None, 

387 'charge': 0., 

388 'positions': [[ 0.080319, 0.620258, 0.000000], 

389 [ 0.080319, -0.568095, 0.000000], 

390 [-1.044148, 0.255121, 0.000000]]}, 

391# reaction 10 = HT 1 

392'dbh24_CH4': { 

393 'name': "dbh24_CH4", 

394 'symbols': 'CHHHH', 

395 'magmoms': None, 

396 'charge': 0., 

397 'positions': [[ 0.000000, 0.000000, 0.000000], 

398 [ 0.627837, 0.627837, 0.627837], 

399 [-0.627837, -0.627837, 0.627837], 

400 [ 0.627837, -0.627837, -0.627837], 

401 [-0.627837, 0.627837, -0.627837]]}, 

402'dbh24_H2O': { 

403 'name': "dbh24_H2O", 

404 'symbols': 'OHH', 

405 'magmoms': None, 

406 'charge': 0., 

407 'positions': [[ 0.000000, 0.000000, 0.117145], 

408 [ 0.000000, 0.756709, -0.468582], 

409 [ 0.000000, -0.756709, -0.468582]]}, 

410'dbh24_tst_OH_CH4__CH3_H2O': { 

411 'name': "dbh24_tst_OH_CH4__CH3_H2O", 

412 'Vf': 6.7, # kcal/mol 

413 'Vb': 19.6, # kcal/mol 

414 'symbols': 'COHHHHH', 

415 'magmoms': [0.,1.,0.,0.,0.,0.,0.], 

416 'charge': 0., 

417 'positions': [[ -1.211487, 0.007968, 0.000407], 

418 [ 1.293965, -0.108694, 0.000133], 

419 [ 0.009476, -0.118020, 0.002799], 

420 [ -1.525529, -0.233250, 1.010070], 

421 [ -1.430665, 1.033233, -0.278082], 

422 [ -1.552710, -0.710114, -0.737702], 

423 [ 1.416636, 0.849894, -0.000591]]}, 

424# reaction 11 = HT 2 

425'dbh24_O': { 

426 'name': 'dbh24_O', 

427 'symbols': 'O', 

428 'magmoms': [2.], 

429 'charge': 0., 

430 'positions': [[0. , 0. , 0.]]}, 

431'dbh24_H2': { 

432 'name': "dbh24_H2", 

433 'symbols': 'HH', 

434 'magmoms': None, 

435 'charge': 0., 

436 'positions': [[ 0.000000, 0.000000, 0.370938], 

437 [ 0.000000, 0.000000, -0.370938]]}, 

438'dbh24_tst_H_OH__O_H2': { 

439 'name': "dbh24_tst_H_OH__O_H2", 

440 'Vf': 10.7, # kcal/mol 

441 'Vb': 13.1, # kcal/mol 

442 'symbols': 'HOH', 

443 'magmoms': [1.,0.,1.], 

444 'charge': 0., 

445 'positions': [[ 0.000000, 0.000000, -0.860287], 

446 [ 0.000000, 0.000000, 0.329024], 

447 [ 0.000000, 0.000000, -1.771905]]}, 

448# reaction 12 = HT 3 

449'dbh24_H2S': { 

450 'name': "dbh24_H2S", 

451 'symbols': 'SHH', 

452 'magmoms': None, 

453 'charge': 0., 

454 'positions': [[ 0.000000, 0.000000, 0.102519], 

455 [ 0.000000, 0.966249, -0.820154], 

456 [ 0.000000, -0.966249, -0.820154]]}, 

457'dbh24_HS': { 

458 'name': "dbh24_HS", 

459 'symbols': 'SH', 

460 'magmoms': [0.,1.], 

461 'charge': 0., 

462 'positions': [[ 0.000000, 0.000000, 0.078835], 

463 [ 0.000000, 0.000000, -1.261367]]}, 

464'dbh24_tst_H_H2S__H2_HS': { 

465 'name': "dbh24_tst_H_H2S__H2_HS", 

466 'Vf': 3.6, # kcal/mol 

467 'Vb': 17.3, # kcal/mol 

468 'symbols': 'HSHH', 

469 'magmoms': [0.,1.,0.,0.], 

470 'charge': 0., 

471 'positions': [[ 1.262097, -0.220097, 0.000000], 

472 [ 0.000000, 0.223153, 0.000000], 

473 [-0.500576, -1.115445, 0.000000], 

474 [-0.761521, -2.234913, 0.000000]]}, 

475} 

476 

477def create_dbh24_system(name, **kwargs): 

478 """Creates a DBH24 system. 

479 """ 

480 if name not in data: 

481 raise NotImplementedError('System %s not in database.' % name) 

482 d = data[name] 

483 if 'magmoms' not in kwargs: 

484 kwargs['magmoms'] = d['magmoms'] 

485 return Atoms(d['symbols'], d['positions'], **kwargs) 

486 

487def get_dbh24_magmoms(name): 

488 """Returns the magnetic moments of DBH24 systems. 

489 """ 

490 if name not in data: 

491 raise KeyError('System %s not in database.' % name) 

492 else: 

493 return data[name]['magmoms'] 

494 

495def get_dbh24_charge(name): 

496 """ Returns the total charge of DBH24 systems. 

497 """ 

498 assert name in dbh24 

499 d = data[name] 

500 charge = d['charge'] 

501 return charge 

502 

503def get_dbh24_Vf(name): 

504 """ Returns forward DBH24 TST barrier in kcal/mol 

505 """ 

506 assert name in dbh24 

507 d = data[name] 

508 Vf = d['Vf'] 

509 return Vf 

510 

511def get_dbh24_Vb(name): 

512 """ Returns backward DBH24 TST barrier in kcal/mol 

513 """ 

514 assert name in dbh24 

515 d = data[name] 

516 Vb = d['Vb'] 

517 return Vb 

518 

519def get_dbh24_initial_states(name): 

520 """ Returns initial DBH24 states 

521 """ 

522 assert name in dbh24_reaction_list 

523 d = dbh24_reaction_list[name] 

524 initial = d['initial'] 

525 return initial 

526 

527def get_dbh24_final_states(name): 

528 """ Returns final DBH24 states 

529 """ 

530 assert name in dbh24_reaction_list 

531 d = dbh24_reaction_list[name] 

532 final = d['final'] 

533 return final 

534 

535def get_dbh24_tst(name): 

536 """ Returns DBH24 TST names 

537 """ 

538 assert name in dbh24_reaction_list 

539 d = dbh24_reaction_list[name] 

540 tst = d['tst'] 

541 return tst