added all new fresh clean data with the QP for G2 Klopper
This commit is contained in:
parent
0ce2095e08
commit
b6c7fc0e52
@ -1,67 +0,0 @@
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Be -14.61741101
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BeH -15.18923334
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C -37.76050114
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C2H2 -77.1109468
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C2H4 -78.35649991
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C2H6 -79.5834817
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CH -38.38025056
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CH2_1A1 -39.02292896
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CH2_3B1 -39.04192746
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CH3 -39.71633284
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CH3Cl -499.44091892
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CH4 -40.38755496
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CN -92.49316793
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CO -113.05534345
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CO2 -188.149784
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CS -435.60599183
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Cl -459.59921683
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Cl2 -919.26412521
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ClF -559.19444863
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ClO -534.57426372
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F -99.52770333
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F2 -199.09818574
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H -0.4992784
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H2CO -114.22021595
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H2O -76.24165057
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H2O2 -151.19382739
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H2S -398.8641923
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H3COH -115.42044081
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H3CSH -438.05482386
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HCN -93.19016189
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HCO -113.57564188
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HCl -460.25501712
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HF -100.22866223
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HOCl -535.22969696
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Li -7.43263686
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Li2 -14.90139263
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LiF -107.15596609
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LiH -8.01472826
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N -54.47835898
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N2 -109.27677437
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N2H4 -111.56718685
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NH -55.09157748
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NH2 -55.73304031
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NH3 -56.4026668
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NO -129.59990735
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Na -161.85420851
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Na2 -323.73377653
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NaCl -621.59018413
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O -74.90996889
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O2 -149.98775604
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OH -75.55967664
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P -340.79165231
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P2 -681.72627866
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PH2 -342.00929124
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PH3 -342.63840859
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S -397.60087998
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S2 -795.33180604
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SO -472.6631306
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SO2 -547.72059833
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Si -288.91550937
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Si2 -577.92881827
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Si2H6 -581.6110694
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SiH2_1A1 -290.13799899
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SiH2_3B1 -290.10837062
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SiH3 -290.74828195
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SiH4 -291.39324391
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SiO -364.08184458
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@ -1,52 +0,0 @@
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import sys
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import os
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system = []
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ev = []
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hf_lda = []
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val_lda = []
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basis=sys.argv[1]
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func=sys.argv[2]
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print basis
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print func
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filepath = 'G2_cc-p'+basis+'.dat'
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with open(filepath, "r") as fp:
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cipsi = []
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for line in fp:
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a=line.split()
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cipsi.append(line.split())
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system.append(a[0])
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ev.append(a[1])
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#print cipsi
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filepath = 'data_HF_'+basis+'_'+func
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with open(filepath, "r") as fp2:
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for line in fp2:
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a=line.split()
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# print a[0], a[1]
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hf_lda.append(a[1])
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val_lda.append(a[2])
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file_pbe = open("G2_CIPSI_"+basis+"_"+func+"_full.dat","w+")
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count=0
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for e in ev:
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file_pbe.write(system[count] +' '+str(float(e)+float(hf_lda[count]))+'\n')
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count += 1
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file_pbe_val = open("G2_CIPSI_"+basis+"_"+func+"_valence.dat","w+")
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count=0
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for e in ev:
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if (count==1):
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print float(e), float(val_lda[count]) , float(hf_lda[count])
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file_pbe_val.write(system[count] +' '+''+str(float(e)+float(val_lda[count]))+'\n')
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count += 1
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@ -1,67 +0,0 @@
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Be -0.0411296147 -0.0411296147
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BeH -0.0451441252 -0.0451441252
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C -0.0596400948 -0.0184012347
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C2H2 -0.1447817337 -0.0651743446
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C2H4 -0.1515731844 -0.0721311418
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C2H6 -0.1595428512 -0.0805025436
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CH -0.0671160495 -0.0266920741
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CH2_1A1 -0.0735597279 -0.0336463694
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CH2_3B1 -0.0696339082 -0.0294240052
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CH3 -0.0772677086 -0.0375826076
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CH3Cl -0.4080288503 -0.1019154791
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CH4 -0.0830680154 -0.0437240875
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CN -0.1479302840 -0.0666673607
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CO -0.1654829576 -0.0836617340
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CO2 -0.2672658812 -0.1447751438
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CS -0.3749338690 -0.0712309119
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Cl -0.3251401441 -0.0579341919
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Cl2 -0.6572320559 -0.1235430253
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ClF -0.4442213800 -0.1357732995
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ClO -0.4251254480 -0.1167277281
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F -0.1125623911 -0.0705424450
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F2 -0.2300211428 -0.1463774305
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H -0.0000000000 -0.0000000000
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H2CO -0.1747753150 -0.0937334891
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H2O -0.1083988800 -0.0670373189
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H2O2 -0.2069328805 -0.1240478168
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H2S -0.3142377199 -0.0518462560
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H3COH -0.1840452661 -0.1032589363
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H3CSH -0.3917753109 -0.0895978024
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HCN -0.1544689864 -0.0737216703
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HCO -0.1692308981 -0.0878105805
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HCl -0.3310620982 -0.0647750366
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HF -0.1214944464 -0.0797074850
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HOCl -0.4319445784 -0.1238931219
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Li -0.0364597210 -0.0364597210
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Li2 -0.0747509926 -0.0747509926
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LiF -0.1607048997 -0.1190036140
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LiH -0.0419158010 -0.0419158010
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N -0.0701772296 -0.0279005475
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N2 -0.1639810932 -0.0819762541
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N2H4 -0.1829082477 -0.1016029460
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NH -0.0799415810 -0.0384683605
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NH2 -0.0882673004 -0.0473976505
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NH3 -0.0952998140 -0.0548064218
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NO -0.1782463527 -0.0956457898
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Na -0.2474187269 -0.2051697332
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Na2 -0.4956378399 -0.4111215906
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NaCl -0.5829837698 -0.2742975574
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O -0.0913871825 -0.0491459648
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O2 -0.1924176938 -0.1090823088
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OH -0.1006544432 -0.0589923485
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P -0.2820743418 -0.0205650148
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P2 -0.5839018172 -0.0636160844
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PH2 -0.2943332032 -0.0347956376
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PH3 -0.2988649082 -0.0402019525
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S -0.3030748271 -0.0387466997
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S2 -0.6162627517 -0.0890613638
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SO -0.4046869780 -0.0999633931
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SO2 -0.5089885605 -0.1647543041
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Si -0.2715108970 -0.0131871204
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Si2 -0.5496120428 -0.0346757788
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Si2H6 -0.5729572730 -0.0614341614
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SiH2_1A1 -0.2813156033 -0.0244873359
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SiH2_3B1 -0.2779177055 -0.0207916521
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SiH3 -0.2835624081 -0.0271871130
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SiH4 -0.2881695092 -0.0326142491
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SiO -0.3779451953 -0.0792091902
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@ -1,67 +0,0 @@
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Be -0.0373495477 -0.0373495477
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BeH -0.0410398794 -0.0410398794
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C -0.0555290731 -0.0154408225
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C2H2 -0.1447925245 -0.0669924106
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C2H4 -0.1510349742 -0.0734724883
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C2H6 -0.1585919238 -0.0813497200
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CH -0.0646399153 -0.0253304918
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CH2_1A1 -0.0722619060 -0.0333881136
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CH2_3B1 -0.0670491377 -0.0277478656
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CH3 -0.0759321275 -0.0371462750
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CH3Cl -0.4726096803 -0.1020216680
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CH4 -0.0824324070 -0.0439200386
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CN -0.1499744384 -0.0702551584
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CO -0.1727132077 -0.0920536901
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CO2 -0.2831798269 -0.1617007405
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CS -0.4331179893 -0.0705382416
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Cl -0.3885209080 -0.0560078690
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Cl2 -0.7877610960 -0.1232277759
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ClF -0.5214645516 -0.1477711013
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ClO -0.4962237979 -0.1223708199
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F -0.1223201578 -0.0803409126
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F2 -0.2529680136 -0.1694614161
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H 0.0000000000 0.0000000000
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H2CO -0.1819762603 -0.1019335783
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H2O -0.1152974795 -0.0740654004
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H2O2 -0.2203586491 -0.1376534302
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H2S -0.3719357269 -0.0494508917
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H3COH -0.1908266655 -0.1111056920
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H3CSH -0.4493149640 -0.0880662669
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HCN -0.1578508105 -0.0783300292
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HCO -0.1756429568 -0.0953669281
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HCl -0.3959011132 -0.0641119269
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HF -0.1336470934 -0.0921344789
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HOCl -0.5040208114 -0.1306578285
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Li -0.0330698783 -0.0330698783
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Li2 -0.0673834795 -0.0673834795
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LiF -0.1679883749 -0.1266249177
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LiH -0.0373492696 -0.0373492696
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N -0.0668413608 -0.0241885639
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N2 -0.1710921935 -0.0898537334
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N2H4 -0.1884955750 -0.1080002646
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NH -0.0792222505 -0.0378409105
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NH2 -0.0895302886 -0.0489495678
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NH3 -0.0979281464 -0.0577734460
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NO -0.1874468696 -0.1053782271
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Na -0.2785333652 -0.2497469381
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Na2 -0.5576190538 -0.4999158132
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NaCl -0.6776462782 -0.3171044083
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O -0.0939427872 -0.0513523073
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O2 -0.2036541788 -0.1205147083
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OH -0.1056851725 -0.0640153074
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P -0.3312195546 -0.0157751788
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P2 -0.6884171011 -0.0596039962
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PH2 -0.3449220669 -0.0309979028
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PH3 -0.3500038198 -0.0367002120
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S -0.3584611023 -0.0345136614
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S2 -0.7317520168 -0.0851212092
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SO -0.4686711709 -0.1042508438
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SO2 -0.5837590699 -0.1796219642
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Si -0.3163287958 -0.0097428048
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Si2 -0.6401656905 -0.0283676496
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Si2H6 -0.6648773277 -0.0549189984
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SiH2_1A1 -0.3266167424 -0.0209847223
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SiH2_3B1 -0.3228937257 -0.0171203908
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SiH3 -0.3287847903 -0.0234316814
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SiH4 -0.3335155549 -0.0287299805
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SiO -0.4312516982 -0.0837049300
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@ -1,67 +0,0 @@
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Be -0.0413555553 -0.0413555553
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BeH -0.0450715267 -0.0450715267
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C -0.0592792087 -0.0180083378
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C2H2 -0.1449180791 -0.0651380771
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C2H4 -0.1515329262 -0.0719449381
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C2H6 -0.1592542393 -0.0801077949
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CH -0.0667177711 -0.0262489173
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CH2_1A1 -0.0731375221 -0.0331626930
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CH2_3B1 -0.0693864451 -0.0291099709
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CH3 -0.0769909209 -0.0372461192
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CH3Cl -0.4076465841 -0.1014359907
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CH4 -0.0829234688 -0.0435162460
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CN -0.1482234504 -0.0667344498
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CO -0.1652377461 -0.0832971801
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CO2 -0.2667393303 -0.1440901646
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CS -0.3748752194 -0.0709185056
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Cl -0.3249909900 -0.0577433533
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Cl2 -0.6571361997 -0.1232789225
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ClF -0.4439132344 -0.1353468097
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ClO -0.4249115544 -0.1165253742
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F -0.1122097368 -0.0701986995
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F2 -0.2296533557 -0.1460237938
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H -0.0000000000 -0.0000000000
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H2CO -0.1742517455 -0.0931022504
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H2O -0.1079787167 -0.0666035234
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H2O2 -0.2063265295 -0.1234077508
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H2S -0.3141595140 -0.0516409772
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H3COH -0.1835031711 -0.1026400362
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H3CSH -0.3914989945 -0.0891656881
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HCN -0.1545933352 -0.0736946413
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HCO -0.1687613810 -0.0872147497
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HCl -0.3309217391 -0.0645763452
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HF -0.1210498785 -0.0792717241
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HOCl -0.4315679791 -0.1234105953
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Li -0.0364583746 -0.0364583746
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Li2 -0.0747113216 -0.0747113216
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LiF -0.1596837183 -0.1179897417
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LiH -0.0417567097 -0.0417567097
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N -0.0699503619 -0.0276706320
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N2 -0.1643643930 -0.0822389988
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N2H4 -0.1824616564 -0.1010800532
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NH -0.0794970387 -0.0379865813
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NH2 -0.0878826265 -0.0469745210
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NH3 -0.0950227354 -0.0544874756
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NO -0.1782315851 -0.0955539256
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Na -0.2472982602 -0.2050504193
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Na2 -0.4953784815 -0.4108643291
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NaCl -0.5824642429 -0.2736871719
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O -0.0910211418 -0.0487674871
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O2 -0.1924195770 -0.1089633615
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OH -0.1002089015 -0.0585369334
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P -0.2822685834 -0.0206579469
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P2 -0.5842350980 -0.0632442548
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PH2 -0.2942371844 -0.0345305175
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PH3 -0.2988692845 -0.0400184346
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S -0.3030215178 -0.0386080820
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S2 -0.6165677327 -0.0889189158
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SO -0.4047209824 -0.0996930657
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SO2 -0.5087881982 -0.1641275653
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Si -0.2714193934 -0.0129553063
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Si2 -0.5502559722 -0.0347346617
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Si2H6 -0.5725851485 -0.0607937946
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SiH2_1A1 -0.2812290458 -0.0242287170
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SiH2_3B1 -0.2781398444 -0.0208717503
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SiH3 -0.2836254848 -0.0270953465
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SiH4 -0.2881357171 -0.0324018306
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SiO -0.3770358051 -0.0778867561
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@ -1,67 +0,0 @@
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Be -0.0375632495 -0.0375632495
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BeH -0.0409372607 -0.0409372607
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C -0.0550940193 -0.0149737713
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C2H2 -0.1449493476 -0.0670607589
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C2H4 -0.1509619815 -0.0733059167
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C2H6 -0.1581952248 -0.0808638057
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CH -0.0641520415 -0.0248089129
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CH2_1A1 -0.0717502421 -0.0328358535
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CH2_3B1 -0.0666775865 -0.0273037934
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CH3 -0.0755613998 -0.0367189741
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CH3Cl -0.4721816776 -0.1015094531
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CH4 -0.0822447654 -0.0436813999
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CN -0.1501391872 -0.0703510991
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CO -0.1724594090 -0.0917968691
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CO2 -0.2825988080 -0.1611825668
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CS -0.4330187461 -0.0702048776
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Cl -0.3883377797 -0.0557959306
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Cl2 -0.7877024530 -0.1229902500
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ClF -0.5210848927 -0.1473333593
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ClO -0.4959915064 -0.1222827898
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F -0.1217200491 -0.0797321923
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F2 -0.2525192411 -0.1692369835
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H 0.0000000000 0.0000000000
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H2CO -0.1813994688 -0.1013643908
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H2O -0.1148163047 -0.0736216651
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H2O2 -0.2196805311 -0.1370895904
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H2S -0.3718895269 -0.0492561415
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H3COH -0.1901606174 -0.1104202199
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H3CSH -0.4489832873 -0.0875713980
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HCN -0.1580420791 -0.0784907139
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HCO -0.1751029493 -0.0948231450
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HCl -0.3958076703 -0.0639527065
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HF -0.1330750988 -0.0916005436
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HOCl -0.5036160222 -0.1302109261
|
||||
Li -0.0330685369 -0.0330685369
|
||||
Li2 -0.0673549393 -0.0673549393
|
||||
LiF -0.1668460559 -0.1255756044
|
||||
LiH -0.0372704194 -0.0372704194
|
||||
N -0.0664494541 -0.0239458355
|
||||
N2 -0.1716316632 -0.0904256287
|
||||
N2H4 -0.1879732798 -0.1074695865
|
||||
NH -0.0785872088 -0.0371769659
|
||||
NH2 -0.0890366785 -0.0484369868
|
||||
NH3 -0.0976264663 -0.0574666566
|
||||
NO -0.1874899416 -0.1055018361
|
||||
Na -0.2783939699 -0.2496009973
|
||||
Na2 -0.5572964129 -0.4995907716
|
||||
NaCl -0.6772307083 -0.3165689971
|
||||
O -0.0933194322 -0.0506969758
|
||||
O2 -0.2035534551 -0.1203678178
|
||||
OH -0.1050780426 -0.0634157601
|
||||
P -0.3314134595 -0.0158838968
|
||||
P2 -0.6887353239 -0.0590888216
|
||||
PH2 -0.3448059749 -0.0306989797
|
||||
PH3 -0.3500194184 -0.0364999195
|
||||
S -0.3583765076 -0.0343547066
|
||||
S2 -0.7321308373 -0.0849494873
|
||||
SO -0.4686142561 -0.1038731308
|
||||
SO2 -0.5836866978 -0.1792088999
|
||||
Si -0.3162038000 -0.0095086626
|
||||
Si2 -0.6409667588 -0.0285446234
|
||||
Si2H6 -0.6643562936 -0.0541014218
|
||||
SiH2_1A1 -0.3265365874 -0.0207493667
|
||||
SiH2_3B1 -0.3230740811 -0.0171400078
|
||||
SiH3 -0.3288291740 -0.0233080358
|
||||
SiH4 -0.3334779740 -0.0284968245
|
||||
SiO -0.4303008948 -0.0824530155
|
55
Data_DFT/data_HF_vdz
Normal file
55
Data_DFT/data_HF_vdz
Normal file
@ -0,0 +1,55 @@
|
||||
BeH -15.14944105168636
|
||||
C2H2 -76.82592334985850
|
||||
C2H4 -78.04007549141934
|
||||
C2H6 -79.23490630991868
|
||||
CH -38.26868990365019
|
||||
CH2_1A1 -38.88078815371200
|
||||
CH2_3B1 -38.92143147431442
|
||||
CH3 -39.55963426168379
|
||||
CH3Cl -499.1177963325864
|
||||
CH4 -40.19870886803566
|
||||
CN -92.19643276876862
|
||||
CO -112.7490226770811
|
||||
CO2 -187.6505541073124
|
||||
CS -435.3295163334384
|
||||
Cl2 -918.9609463729460
|
||||
ClF -558.8441089581622
|
||||
ClO -534.2511260050380
|
||||
F2 -198.6875949837574
|
||||
H2CO -113.8764549841933
|
||||
H2O -76.02652628003464
|
||||
H2O2 -150.7842105444468
|
||||
H2S -398.6945595492011
|
||||
H3COH -115.0491170646377
|
||||
CH3SH -437.7255345912816
|
||||
HCN -92.88339434576352
|
||||
HCO -113.2535258863265
|
||||
HCl -460.0894235831447
|
||||
HF -100.0193125151421
|
||||
HOCl -534.8727072271466
|
||||
Li2 -14.86982098302954
|
||||
LiF -106.9451229522251
|
||||
LiH -7.983683496756070
|
||||
N2 -108.9539745907070
|
||||
N2H4 -111.1860522419988
|
||||
NH -54.95942922664231
|
||||
NH2 -55.56260364644868
|
||||
NH3 -56.19550776567755
|
||||
NO -129.2535768586835
|
||||
Na2 -323.7040563975581
|
||||
NaCl -621.4336177391896
|
||||
O2 -149.6082988699372
|
||||
OH -75.38981150133118
|
||||
P2 -681.4656970633152
|
||||
PH2 -341.8674853239523
|
||||
PH3 -342.4703440857542
|
||||
S2 -795.0493355261214
|
||||
SO -472.3325188309178
|
||||
SO2 -547.1786171115622
|
||||
Si2 -577.7563198549419
|
||||
Si2H6 -581.3390743613608
|
||||
SiH2_1A1 -290.0186293380384
|
||||
SiH2_3B1 -290.0098623342276
|
||||
SiH3 -290.6236219752521
|
||||
SiH4 -291.2428881740005
|
||||
SiO -363.7898701633387
|
55
Data_DFT/data_HF_vqz
Normal file
55
Data_DFT/data_HF_vqz
Normal file
@ -0,0 +1,55 @@
|
||||
BeH -15.15305869213004
|
||||
C2H2 -76.85476976139270
|
||||
C2H4 -78.06907427868512
|
||||
C2H6 -79.26477693512471
|
||||
CH -38.27894608464611
|
||||
CH2_1A1 -38.89448293559193
|
||||
CH2_3B1 -38.93448751584025
|
||||
CH3 -39.57558681782810
|
||||
CH3Cl -499.1543280993102
|
||||
CH4 -40.21601918888557
|
||||
CN -92.22419264435091
|
||||
CO -112.7884861931737
|
||||
CO2 -187.7209954933071
|
||||
CS -435.3591694297441
|
||||
Cl2 -919.0068104548476
|
||||
ClF -558.9142126874182
|
||||
ClO -534.3072978482496
|
||||
F2 -198.7711408659515
|
||||
H2CO -113.9207980948414
|
||||
H2O -76.06438613129674
|
||||
H2O2 -150.8483909003512
|
||||
H2S -398.7177323757796
|
||||
H3COH -115.0983986400604
|
||||
CH3SH -437.7636027344979
|
||||
HCN -92.91456547575764
|
||||
HCO -113.2955410939483
|
||||
HCl -460.1110660575816
|
||||
HF -100.0675593182348
|
||||
HOCl -534.9296674725636
|
||||
Li2 -14.87172889231322
|
||||
LiF -106.9906625964101
|
||||
LiH -7.987180957039606
|
||||
N2 -108.9908579848596
|
||||
N2H4 -111.2328360929977
|
||||
NH -54.97700699893048
|
||||
NH2 -55.58516596028572
|
||||
NH3 -56.22253619689485
|
||||
NO -129.2984052333838
|
||||
Na2 -323.7159444905621
|
||||
NaCl -621.4584958946538
|
||||
O2 -149.6642168454166
|
||||
OH -75.42060366285608
|
||||
P2 -681.4969440916274
|
||||
PH2 -341.8855049084376
|
||||
PH3 -342.4920950130430
|
||||
S2 -795.0890819100345
|
||||
SO -472.3970417430064
|
||||
SO2 -547.3104871767462
|
||||
Si2 -577.7785895475525
|
||||
Si2H6 -581.3805126036702
|
||||
SiH2_1A1 -290.0337555547579
|
||||
SiH2_3B1 -290.0255204365699
|
||||
SiH3 -290.6433817048963
|
||||
SiH4 -291.2659988107308
|
||||
SiO -363.8503079460282
|
55
Data_DFT/data_HF_vtz
Normal file
55
Data_DFT/data_HF_vtz
Normal file
@ -0,0 +1,55 @@
|
||||
BeH -15.15206343502708
|
||||
C2H2 -76.84974522333661
|
||||
C2H4 -78.06379821004553
|
||||
C2H6 -79.25955458416693
|
||||
CH -38.27667596679590
|
||||
CH2_1A1 -38.89174430413944
|
||||
CH2_3B1 -38.93203982527262
|
||||
CH3 -39.57284524401498
|
||||
CH3Cl -499.1475385042579
|
||||
CH4 -40.21321494661727
|
||||
CN -92.21791957830477
|
||||
CO -112.7800150875000
|
||||
CO2 -187.7065977685389
|
||||
CS -435.3523858921484
|
||||
Cl2 -918.9983349505171
|
||||
ClF -558.5315030386964
|
||||
ClO -534.2964876399504
|
||||
F2 -198.7548734618071
|
||||
H2CO -113.9117970698719
|
||||
H2O -76.05674561035146
|
||||
H2O2 -150.8360942994446
|
||||
H2S -398.7127820525490
|
||||
H3COH -115.0889211523879
|
||||
CH3SH -437.7562436496634
|
||||
HCN -92.90824524729561
|
||||
HCO -113.2867026835059
|
||||
HCl -460.1066813309198
|
||||
HF -100.0578909663864
|
||||
HOCl -534.9187937925880
|
||||
Li2 -14.87158417233550
|
||||
LiF -106.9801204660351
|
||||
LiH -7.986647754419305
|
||||
N2 -108.9832538669589
|
||||
N2H4 -111.2236093061437
|
||||
NH -54.97327941489279
|
||||
NH2 -55.58064355849948
|
||||
NH3 -56.21735962068936
|
||||
NO -129.2889183157608
|
||||
Na2 -323.7145598827865
|
||||
NaCl -621.4535390473015
|
||||
O2 -149.6527978586321
|
||||
OH -75.41418409285936
|
||||
P2 -681.4895770486576
|
||||
PH2 -341.8813296277357
|
||||
PH3 -342.4871626164872
|
||||
S2 -795.0810068096927
|
||||
SO -472.3845097372063
|
||||
SO2 -547.2856189439703
|
||||
Si2 -577.7737250529183
|
||||
Si2H6 -581.3708507653093
|
||||
SiH2_1A1 -290.0303049379488
|
||||
SiH2_3B1 -290.0217333471965
|
||||
SiH3 -290.6386967179791
|
||||
SiH4 -291.2605464697609
|
||||
SiO -363.8387084740871
|
68
Data_DFT/data_LDA_vdz
Normal file
68
Data_DFT/data_LDA_vdz
Normal file
@ -0,0 +1,68 @@
|
||||
Be -0.0411296109 -0.0411296109
|
||||
BeH -0.0451397717 -0.0451397717
|
||||
C -0.0596400948 -0.0184012347
|
||||
C2H2 -0.1448958878 -0.0652811319
|
||||
C2H4 -0.1517565588 -0.0723008276
|
||||
C2H6 -0.1594202252 -0.0803728505
|
||||
CH -0.0670359091 -0.0266048769
|
||||
CH2_1A1 -0.0733685936 -0.0334430481
|
||||
CH2_3B1 -0.0696814826 -0.0294754138
|
||||
CH3 -0.0772184257 -0.0375315173
|
||||
CH3Cl -0.4085558624 -0.1024556819
|
||||
CH3SH -0.3917610816 -0.0895730926
|
||||
CH4 -0.0829283779 -0.0435796469
|
||||
CN -0.1479971196 -0.0667298520
|
||||
CO -0.1654273215 -0.0836124285
|
||||
CO2 -0.2672344533 -0.1447455736
|
||||
CS -0.3748371970 -0.0711440795
|
||||
Cl -0.3251401441 -0.0579341920
|
||||
Cl2 -0.6568967089 -0.1232460738
|
||||
ClF -0.4440729953 -0.1356254968
|
||||
ClO -0.4248576002 -0.1164400971
|
||||
F -0.1125623907 -0.0705424447
|
||||
F2 -0.2302397062 -0.1465787028
|
||||
H -0.0000000000 -0.0000000000
|
||||
H2CO -0.1748352859 -0.0937907711
|
||||
H2O -0.1083279486 -0.0669620722
|
||||
H2O2 -0.2069200812 -0.1240032674
|
||||
H2S -0.3141739560 -0.0517443352
|
||||
H3COH -0.1839785398 -0.1031916885
|
||||
HCN -0.1545741837 -0.0738160602
|
||||
HCO -0.1691790677 -0.0877240197
|
||||
HCl -0.3310497494 -0.0647475685
|
||||
HF -0.1214813406 -0.0796937228
|
||||
HOCl -0.4317480291 -0.1236926972
|
||||
Li -0.0364597207 -0.0364597207
|
||||
Li2 -0.0747511479 -0.0747511479
|
||||
LiF -0.1606895994 -0.1189882948
|
||||
LiH -0.0419134352 -0.0419134352
|
||||
Mg -0.2531853369 -0.2113848654
|
||||
N -0.0701772297 -0.0279005476
|
||||
N2 -0.1639443118 -0.0819411870
|
||||
N2H4 -0.1830229364 -0.1017406503
|
||||
NH -0.0798719280 -0.0383921290
|
||||
NH2 -0.0881429325 -0.0472628265
|
||||
NH3 -0.0951626623 -0.0546595486
|
||||
NO -0.1782377596 -0.0956371596
|
||||
Na -0.2474187261 -0.2051697323
|
||||
Na2 -0.4957958603 -0.4112891849
|
||||
NaCl -0.5829860248 -0.2742998032
|
||||
O -0.0913871826 -0.0491459648
|
||||
O2 -0.1924358435 -0.1091003668
|
||||
OH -0.1006107646 -0.0589455105
|
||||
P -0.2820743418 -0.0205650148
|
||||
P2 -0.5838692875 -0.0635870062
|
||||
PH2 -0.2943513251 -0.0348143475
|
||||
PH3 -0.2988534453 -0.0401890780
|
||||
S -0.3030748271 -0.0387466998
|
||||
S2 -0.6159429379 -0.0887580120
|
||||
SO -0.4044790978 -0.0997483477
|
||||
SO2 -0.5086885425 -0.1644435016
|
||||
Si -0.2715108952 -0.0131871202
|
||||
Si2 -0.5507656768 -0.0356397461
|
||||
Si2H6 -0.5724035623 -0.0610019011
|
||||
SiH2_1A1 NaN NaN
|
||||
SiH2_3B1 NaN NaN
|
||||
SiH3 -0.2833765038 -0.0270707189
|
||||
SiH4 -0.2881451031 -0.0326034795
|
||||
SiO -0.3779090216 -0.0791891674
|
68
Data_DFT/data_LDA_vqz
Normal file
68
Data_DFT/data_LDA_vqz
Normal file
@ -0,0 +1,68 @@
|
||||
Be -0.0226034950 -0.0226034950
|
||||
Cl -0.2341230707 -0.0173300362
|
||||
C -0.0256079522 -0.0038538522
|
||||
F -0.0395812282 -0.0191105456
|
||||
H -0.0000000000 -0.0000000000
|
||||
Li -0.0231626228 -0.0231626228
|
||||
Mg -0.2264253254 -0.1856126473
|
||||
Na -0.2331713838 -0.1919151748
|
||||
N -0.0273911306 -0.0064716850
|
||||
O -0.0334892673 -0.0125171033
|
||||
P -0.2234275884 -0.0051410935
|
||||
Si -0.2242036412 -0.0030920144
|
||||
S -0.2284186759 -0.0108513269
|
||||
BeH -0.0224900019 -0.0224900019
|
||||
C2H2 -0.0553072746 -0.0137639356
|
||||
C2H4 -0.0554250525 -0.0143617096
|
||||
C2H6 -0.0556973191 -0.0152403286
|
||||
CH -0.0266095052 -0.0052982847
|
||||
CH2_1A1 -0.0273506173 -0.0064476154
|
||||
CH2_3B1 -0.0263060521 -0.0054322983
|
||||
CH3 -0.0273519911 -0.0068686778
|
||||
CH3Cl -0.2626543069 -0.0262658191
|
||||
CH4 -0.0279868497 -0.0078736192
|
||||
CN -0.0576936373 -0.0157170722
|
||||
CO -0.0630029244 -0.0212213553
|
||||
CO2 -0.0991628514 -0.0372876322
|
||||
CS -0.2571902172 -0.0190279402
|
||||
Cl2 -0.4698487637 -0.0371925352
|
||||
ClF -0.2754060390 -0.0388641555
|
||||
ClO -0.2698072993 -0.0328873819
|
||||
F2 -0.0808598710 -0.0401906263
|
||||
H2CO -0.0635697811 -0.0224471922
|
||||
H2O -0.0364858227 -0.0160675916
|
||||
H2O2 -0.0721186696 -0.0310657487
|
||||
H2S -0.2293728691 -0.0131299463
|
||||
H3COH -0.0641087935 -0.0234083920
|
||||
CH3SH -0.2572885998 -0.0208586533
|
||||
HCN -0.0585180297 -0.0169727834
|
||||
HCO -0.0629753162 -0.0214884420
|
||||
HCl -0.2345852938 -0.0184651797
|
||||
HF -0.0412558934 -0.0210037388
|
||||
HOCl -0.2708148344 -0.0340889779
|
||||
Li2 -0.0446972824 -0.0446972824
|
||||
LiF -0.0649189145 -0.0445551110
|
||||
LiH -0.0231480990 -0.0231480990
|
||||
N2 -0.0614470691 -0.0199485317
|
||||
N2H4 -0.0627860072 -0.0222160809
|
||||
NH -0.0291669212 -0.0083403624
|
||||
NH2 -0.0305366938 -0.0100231554
|
||||
NH3 -0.0315479437 -0.0113845095
|
||||
NO -0.0657633345 -0.0242928741
|
||||
Na2 -0.4598447837 -0.3779595981
|
||||
NaCl -0.4675955584 -0.2101734902
|
||||
O2 -0.0698591368 -0.0283863947
|
||||
OH -0.0352276617 -0.0145259529
|
||||
P2 -0.4518257024 -0.0170555308
|
||||
PH2 -0.2246236901 -0.0077971807
|
||||
PH3 -0.2248048501 -0.0086965341
|
||||
S2 -0.4590981218 -0.0254211398
|
||||
SO -0.2645103409 -0.0271060187
|
||||
SO2 -0.3014393007 -0.0445448605
|
||||
Si2 -0.4497544981 -0.0088170087
|
||||
Si2H6 -0.4463545366 -0.0121795688
|
||||
SiH2_1A1 NaN NaN
|
||||
SiH2_3B1 NaN NaN
|
||||
SiH3 -0.2228388010 -0.0051119460
|
||||
SiH4 -0.2225532924 -0.0060466993
|
||||
SiO -0.2612306201 -0.0208146830
|
68
Data_DFT/data_LDA_vtz
Normal file
68
Data_DFT/data_LDA_vtz
Normal file
@ -0,0 +1,68 @@
|
||||
Be -0.0327989598 -0.0327989598
|
||||
Cl -0.2716002787 -0.0303364272
|
||||
C -0.0401180931 -0.0082170012
|
||||
F -0.0670869374 -0.0350413971
|
||||
H -0.0000000000 -0.0000000000
|
||||
Li -0.0252407586 -0.0252407586
|
||||
Mg -0.2379278391 -0.1964955151
|
||||
Na -0.2349287586 -0.1935836879
|
||||
N -0.0449296695 -0.0125744500
|
||||
O -0.0561024762 -0.0238187957
|
||||
P -0.2454871270 -0.0100369599
|
||||
Si -0.2347189528 -0.0062704310
|
||||
S -0.2596834599 -0.0197274715
|
||||
BeH -0.0333801539 -0.0333801539
|
||||
C2H2 -0.0846907991 -0.0285670680
|
||||
C2H4 -0.0861738057 -0.0305819505
|
||||
C2H6 -0.0878086275 -0.0330794992
|
||||
CH -0.0414726030 -0.0113089160
|
||||
CH2_1A1 -0.0429234590 -0.0139175032
|
||||
CH2_3B1 -0.0407741586 -0.0120329904
|
||||
CH3 -0.0431000736 -0.0152105043
|
||||
CH3Cl -0.3170219303 -0.0492907271
|
||||
CH4 -0.0447416356 -0.0174931129
|
||||
CN -0.0910279914 -0.0310474769
|
||||
CO -0.1011619981 -0.0405239904
|
||||
CO2 -0.1600466096 -0.0706050744
|
||||
CS -0.3042301655 -0.0353892900
|
||||
Cl2 -0.5460300760 -0.0650948749
|
||||
ClF -0.3416937299 -0.0696976163
|
||||
ClO -0.3313872875 -0.0593748094
|
||||
F2 -0.1365021988 -0.0732336749
|
||||
H2CO -0.1022983288 -0.0437820557
|
||||
H2O -0.0618798151 -0.0313983132
|
||||
H2O2 -0.1209514091 -0.0593992429
|
||||
H2S -0.2625301206 -0.0247925688
|
||||
H3COH -0.1046055790 -0.0467469333
|
||||
CH3SH -0.3062867717 -0.0410707426
|
||||
HCN -0.0920116133 -0.0338793784
|
||||
HCO -0.1011986577 -0.0415562746
|
||||
HCl -0.2732842838 -0.0329631992
|
||||
HF -0.0702758722 -0.0390515788
|
||||
HOCl -0.3334355943 -0.0622013870
|
||||
Li2 -0.0505527036 -0.0505527036
|
||||
LiF -0.0971317138 -0.0658197256
|
||||
LiH -0.0267228684 -0.0267228684
|
||||
N2 -0.0988053590 -0.0387037497
|
||||
N2H4 -0.1038666453 -0.0452949086
|
||||
NH -0.0480086507 -0.0170390457
|
||||
NH2 -0.0506701293 -0.0207134036
|
||||
NH3 -0.0527275152 -0.0237231901
|
||||
NO -0.1075265106 -0.0462008929
|
||||
Na2 -0.4677274364 -0.3850801760
|
||||
NaCl -0.5102265837 -0.2285891276
|
||||
O2 -0.1157786835 -0.0534033907
|
||||
OH -0.0592857464 -0.0280217832
|
||||
P2 -0.4998236961 -0.0319527336
|
||||
PH2 -0.2487133414 -0.0156071588
|
||||
PH3 -0.2494577700 -0.0176393280
|
||||
S2 -0.5235551985 -0.0460842388
|
||||
SO -0.3199384469 -0.0499824101
|
||||
SO2 -0.3811127705 -0.0820619255
|
||||
Si2 -0.4721940381 -0.0172961327
|
||||
Si2H6 -0.4737710886 -0.0257169440
|
||||
SiH2_1A1 NaN NaN
|
||||
SiH2_3B1 NaN NaN
|
||||
SiH3 -0.2362603214 -0.0110112545
|
||||
SiH4 -0.2369354578 -0.0131215091
|
||||
SiO -0.2975595719 -0.0389182995
|
68
Data_DFT/data_PBE_vdz
Normal file
68
Data_DFT/data_PBE_vdz
Normal file
@ -0,0 +1,68 @@
|
||||
Be -0.0373495444 -0.0373495444
|
||||
Cl -0.3885209083 -0.0560078694
|
||||
C -0.0555290731 -0.0154408226
|
||||
F -0.1223201573 -0.0803409119
|
||||
H 0.0000000000 0.0000000000
|
||||
Li -0.0330698781 -0.0330698781
|
||||
Mg -0.2896236416 -0.2609346054
|
||||
Na -0.2785333650 -0.2497469380
|
||||
N -0.0668413610 -0.0241885640
|
||||
O -0.0939427871 -0.0513523073
|
||||
P -0.3312195545 -0.0157751787
|
||||
Si -0.3163287916 -0.0097428029
|
||||
S -0.3584611026 -0.0345136617
|
||||
BeH -0.0410353249 -0.0410353249
|
||||
C2H2 -0.1449749881 -0.0671603762
|
||||
C2H4 -0.1513278397 -0.0737412090
|
||||
C2H6 -0.1584151508 -0.0811723311
|
||||
CH -0.0645167432 -0.0252034053
|
||||
CH2_1A1 -0.0719888543 -0.0331095335
|
||||
CH2_3B1 -0.0671338360 -0.0278347317
|
||||
CH3 -0.0758564859 -0.0370715429
|
||||
CH3Cl -0.4733004748 -0.1026996287
|
||||
CH4 -0.0822254875 -0.0437158999
|
||||
CN -0.1500879138 -0.0703613330
|
||||
CO -0.1726132269 -0.0919640581
|
||||
CO2 -0.2831236534 -0.1616481462
|
||||
CS -0.4329368116 -0.0703841291
|
||||
Cl2 -0.7871856722 -0.1227184008
|
||||
ClF -0.5211913520 -0.1475015946
|
||||
ClO -0.4957172706 -0.1218540945
|
||||
F2 -0.2533785738 -0.1698863231
|
||||
H2CO -0.1821036470 -0.1020535445
|
||||
H2O -0.1151843702 -0.0739483867
|
||||
H2O2 -0.2202808130 -0.1375984600
|
||||
H2S -0.3717446584 -0.0492649617
|
||||
H3COH -0.1907827429 -0.1110545651
|
||||
CH3SH -0.4492819889 -0.0880480425
|
||||
HCN -0.1580317403 -0.0784949888
|
||||
HCO -0.1757336411 -0.0954157746
|
||||
HCl -0.3958443424 -0.0640517843
|
||||
HF -0.1336185503 -0.0921053995
|
||||
HOCl -0.5036558536 -0.1302953182
|
||||
Li2 -0.0673607104 -0.0673607104
|
||||
LiF -0.1679773531 -0.1266139230
|
||||
LiH -0.0373274808 -0.0373274808
|
||||
N2 -0.1710255251 -0.0897902826
|
||||
N2H4 -0.1885832595 -0.1081508455
|
||||
NH -0.0791062491 -0.0377205891
|
||||
NH2 -0.0893357924 -0.0487478190
|
||||
NH3 -0.0977273295 -0.0575625902
|
||||
NO -0.1874295428 -0.1053610308
|
||||
Na2 -0.5577420799 -0.5000361560
|
||||
NaCl -0.6776475844 -0.3171056901
|
||||
O2 -0.2036915694 -0.1205526547
|
||||
OH -0.1056053338 -0.0639339670
|
||||
P2 -0.6883597046 -0.0595575128
|
||||
PH2 -0.3449442313 -0.0310183698
|
||||
PH3 -0.3499867422 -0.0366850358
|
||||
S2 -0.7311532954 -0.0845961237
|
||||
SO -0.4682625281 -0.1038642151
|
||||
SO2 -0.5831776854 -0.1790800416
|
||||
Si2 -0.6427586203 -0.0306099293
|
||||
Si2H6 -0.6640790687 -0.0543639312
|
||||
SiH2_1A1 NaN NaN
|
||||
SiH2_3B1 NaN NaN
|
||||
SiH3 -0.3285303494 -0.0232836139
|
||||
SiH4 -0.3334803690 -0.0287158979
|
||||
SiO -0.4311888674 -0.0836659882
|
68
Data_DFT/data_PBE_vqz
Normal file
68
Data_DFT/data_PBE_vqz
Normal file
@ -0,0 +1,68 @@
|
||||
Be -0.0235576391 -0.0235576391
|
||||
Cl -0.3049264563 -0.0151517552
|
||||
C -0.0282419648 -0.0030630717
|
||||
F -0.0466591205 -0.0180274063
|
||||
H 0.0000000000 0.0000000000
|
||||
Li -0.0229061346 -0.0229061346
|
||||
Mg -0.2693724773 -0.2385173258
|
||||
Na -0.2679628225 -0.2384841339
|
||||
N -0.0311725114 -0.0051870823
|
||||
O -0.0385850054 -0.0111393989
|
||||
P -0.2832432046 -0.0038792450
|
||||
Si -0.2782040705 -0.0023024058
|
||||
S -0.2933872745 -0.0089693058
|
||||
BeH -0.0233187352 -0.0233187352
|
||||
C2H2 -0.0606200468 -0.0119755448
|
||||
C2H4 -0.0608819722 -0.0125176545
|
||||
C2H6 -0.0610255755 -0.0132726149
|
||||
CH -0.0292478126 -0.0044614099
|
||||
CH2_1A1 -0.0299947781 -0.0055548334
|
||||
CH2_3B1 -0.0290123543 -0.0045512961
|
||||
CH3 -0.0300637798 -0.0059188867
|
||||
CH3Cl -0.3362109603 -0.0231027974
|
||||
CH4 -0.0306484411 -0.0068537405
|
||||
CN -0.0642640780 -0.0138051861
|
||||
CO -0.0710644045 -0.0192981444
|
||||
CO2 -0.1124125764 -0.0340507125
|
||||
CS -0.3251387959 -0.0164359194
|
||||
Cl2 -0.6115265305 -0.0328159656
|
||||
ClF -0.3534094480 -0.0356824329
|
||||
ClO -0.3459213824 -0.0294651929
|
||||
F2 -0.0951614651 -0.0382108562
|
||||
H2CO -0.0715539636 -0.0203281428
|
||||
H2O -0.0416065327 -0.0146987077
|
||||
H2O2 -0.0824182367 -0.0284520627
|
||||
H2S -0.2946185471 -0.0112467882
|
||||
H3COH -0.0719417428 -0.0211220318
|
||||
CH3SH -0.3251738923 -0.0179824470
|
||||
HCN -0.0650928015 -0.0150039298
|
||||
HCO -0.0709511479 -0.0194389586
|
||||
HCl -0.3055208427 -0.0162991971
|
||||
HF -0.0483010693 -0.0199054622
|
||||
HOCl -0.3468566375 -0.0306055931
|
||||
Li2 -0.0443718286 -0.0443718286
|
||||
LiF -0.0715679455 -0.0430849575
|
||||
LiH -0.0229240227 -0.0229240227
|
||||
N2 -0.0693628260 -0.0178728247
|
||||
N2H4 -0.0703632498 -0.0197206599
|
||||
NH -0.0329463658 -0.0071182518
|
||||
NH2 -0.0343203618 -0.0087792264
|
||||
NH3 -0.0353325375 -0.0100889634
|
||||
NO -0.0749021499 -0.0220074231
|
||||
Na2 -0.5305653690 -0.4701905209
|
||||
NaCl -0.5733153392 -0.2542499358
|
||||
O2 -0.0801288314 -0.0258081091
|
||||
OH -0.0403410267 -0.0131757347
|
||||
P2 -0.5715948895 -0.0142105257
|
||||
PH2 -0.2847421392 -0.0064345085
|
||||
PH3 -0.2850974801 -0.0072918966
|
||||
S2 -0.5892125042 -0.0216204348
|
||||
SO -0.3347796338 -0.0239853905
|
||||
SO2 -0.3771947300 -0.0403339942
|
||||
Si2 -0.5579772157 -0.0070053890
|
||||
Si2H6 -0.5569365141 -0.0101399098
|
||||
SiH2_1A1 NaN NaN
|
||||
SiH2_3B1 NaN NaN
|
||||
SiH3 -0.2779812881 -0.0041906696
|
||||
SiH4 -0.2780650968 -0.0050538603
|
||||
SiO -0.3208553523 -0.0185333513
|
68
Data_DFT/data_PBE_vtz
Normal file
68
Data_DFT/data_PBE_vtz
Normal file
@ -0,0 +1,68 @@
|
||||
Be -0.0325306569 -0.0325306569
|
||||
Cl -0.3388054959 -0.0275037956
|
||||
C -0.0411684378 -0.0064934805
|
||||
F -0.0753008898 -0.0355395040
|
||||
H 0.0000000000 0.0000000000
|
||||
Li -0.0238585092 -0.0238585092
|
||||
Mg -0.2784696629 -0.2484175599
|
||||
Na -0.2691503667 -0.2394291191
|
||||
N -0.0468916519 -0.0102291243
|
||||
O -0.0606110203 -0.0223520761
|
||||
P -0.3015247321 -0.0074829792
|
||||
Si -0.2855023506 -0.0045601889
|
||||
S -0.3207860166 -0.0166550513
|
||||
BeH -0.0331945924 -0.0331945924
|
||||
C2H2 -0.0883732390 -0.0259435093
|
||||
C2H4 -0.0894688457 -0.0275858499
|
||||
C2H6 -0.0906831431 -0.0296264968
|
||||
CH -0.0429427220 -0.0097237689
|
||||
CH2_1A1 -0.0444852842 -0.0123189367
|
||||
CH2_3B1 -0.0421091779 -0.0102436051
|
||||
CH3 -0.0443770562 -0.0134047565
|
||||
CH3Cl -0.3861816724 -0.0451000521
|
||||
CH4 -0.0459282042 -0.0155996637
|
||||
CN -0.0966230050 -0.0287792593
|
||||
CO -0.1095163979 -0.0393579515
|
||||
CO2 -0.1746428416 -0.0690569677
|
||||
CS -0.3683411313 -0.0319566099
|
||||
Cl2 -0.6813286632 -0.0601464762
|
||||
ClF -0.4182560263 -0.0681354064
|
||||
ClO -0.4044993952 -0.0562403873
|
||||
F2 -0.1540322978 -0.0751839636
|
||||
H2CO -0.1100983348 -0.0420315324
|
||||
H2O -0.0674334833 -0.0305928982
|
||||
H2O2 -0.1321928738 -0.0580857532
|
||||
H2S -0.3241387118 -0.0219066781
|
||||
H3COH -0.1118310819 -0.0444610579
|
||||
CH3SH -0.3695069357 -0.0366441645
|
||||
HCN -0.0977864159 -0.0316200817
|
||||
HCO -0.1091038503 -0.0399240074
|
||||
HCl -0.3407775618 -0.0302917498
|
||||
HF -0.0790432028 -0.0398935587
|
||||
HOCl -0.4066943011 -0.0590760649
|
||||
Li2 -0.0476676782 -0.0476676782
|
||||
LiF -0.1040266425 -0.0648428704
|
||||
LiH -0.0251196239 -0.0251196239
|
||||
N2 -0.1065178723 -0.0369264156
|
||||
N2H4 -0.1105120995 -0.0422192119
|
||||
NH -0.0505967515 -0.0150244755
|
||||
NH2 -0.0536156340 -0.0189025185
|
||||
NH3 -0.0558408576 -0.0219794921
|
||||
NO -0.1168990468 -0.0446282721
|
||||
Na2 -0.5365325185 -0.4767537691
|
||||
NaCl -0.6114192833 -0.2712689181
|
||||
O2 -0.1265823150 -0.0518050854
|
||||
OH -0.0644462185 -0.0269883043
|
||||
P2 -0.6131752059 -0.0277707943
|
||||
PH2 -0.3050601181 -0.0130259989
|
||||
PH3 -0.3059083753 -0.0149938440
|
||||
S2 -0.6469358670 -0.0409170166
|
||||
SO -0.3871355659 -0.0467347673
|
||||
SO2 -0.4552605964 -0.0793029681
|
||||
Si2 -0.5740290921 -0.0140049717
|
||||
Si2H6 -0.5757230504 -0.0215439598
|
||||
SiH2_1A1 NaN NaN
|
||||
SiH2_3B1 NaN NaN
|
||||
SiH3 -0.2872501484 -0.0089573078
|
||||
SiH4 -0.2879162508 -0.0109089799
|
||||
SiO -0.3542920898 -0.0366347108
|
BIN
Data_DFT/data_QP_GE_klopper.tar
Normal file
BIN
Data_DFT/data_QP_GE_klopper.tar
Normal file
Binary file not shown.
@ -1,5 +0,0 @@
|
||||
0,2
|
||||
Be
|
||||
H,1,RBEH
|
||||
|
||||
RBEH=1.34380733
|
@ -1,10 +0,0 @@
|
||||
0,1
|
||||
C
|
||||
C,1,CC
|
||||
X,2,1.,1,90.
|
||||
H,2,CH,3,90.,1,180.,0
|
||||
X,1,1.,2,90.,3,180.,0
|
||||
H,1,CH,5,90.,2,180.,0
|
||||
|
||||
CC=1.1989086
|
||||
CH=1.06216907
|
@ -1,11 +0,0 @@
|
||||
0,1
|
||||
C
|
||||
C,1,RCC
|
||||
H,1,RCH,2,HCC
|
||||
H,1,RCH,2,HCC,3,180.,0
|
||||
H,2,RCH,1,HCC,3,0.,0
|
||||
H,2,RCH,1,HCC,3,180.,0
|
||||
|
||||
RCC=1.32718886
|
||||
RCH=1.08577456
|
||||
HCC=121.95017938
|
@ -1,13 +0,0 @@
|
||||
0,1
|
||||
C
|
||||
C,1,AA
|
||||
H,1,AH,2,HAA
|
||||
H,1,AH,2,HAA,3,120.,0
|
||||
H,1,AH,2,HAA,3,-120.,0
|
||||
H,2,AH,1,HAA,3,180.,0
|
||||
H,2,AH,1,HAA,6,120.,0
|
||||
H,2,AH,1,HAA,6,-120.,0
|
||||
|
||||
AA=1.53003633
|
||||
AH=1.09484731
|
||||
HAA=111.3741399
|
@ -1,5 +0,0 @@
|
||||
0,2
|
||||
C
|
||||
H,1,RCH
|
||||
|
||||
RCH=1.13062603
|
@ -1,7 +0,0 @@
|
||||
0,1
|
||||
C
|
||||
H,1,CH
|
||||
H,1,CH,2,HCH
|
||||
|
||||
CH=1.11792921
|
||||
HCH=99.85526193
|
@ -1,7 +0,0 @@
|
||||
0,3
|
||||
C
|
||||
H,1,RCH
|
||||
H,1,RCH,2,HCH
|
||||
|
||||
RCH=1.08097342
|
||||
HCH=133.83742404
|
@ -1,6 +0,0 @@
|
||||
0,2
|
||||
C
|
||||
H,1,CH
|
||||
H,1,CH,2,120.
|
||||
H,1,CH,2,120.,3,180.,0
|
||||
CH=1.08130823
|
@ -1,10 +0,0 @@
|
||||
0,1
|
||||
C
|
||||
Cl,1,CCl
|
||||
H,1,CH,2,HCCl
|
||||
H,1,CH,2,HCCl,3,120.,0
|
||||
H,1,CH,2,HCCl,3,240.,0
|
||||
|
||||
CCl=1.79885648
|
||||
CH=1.08881113
|
||||
HCCl=108.3077969
|
@ -1,17 +0,0 @@
|
||||
0,1
|
||||
C
|
||||
S,1,CS
|
||||
H,2,SH,1,CSH
|
||||
H,1,CHA,2,HACS,3,180.,0
|
||||
X,1,1.,2,XCS,3,0.,0
|
||||
H,1,CHB,5,HALF,2,90.,0
|
||||
H,1,CHB,5,HALF,2,-90.,0
|
||||
|
||||
CS=1.82939003
|
||||
SH=1.34584251
|
||||
CHA=1.09139903
|
||||
CHB=1.09069821
|
||||
CSH=97.1035912
|
||||
HACS=106.02325623
|
||||
XCS=129.48465195
|
||||
HALF=55.21415843
|
@ -1,8 +0,0 @@
|
||||
0,1
|
||||
C
|
||||
H,1,RCH
|
||||
H,1,RCH,2,109.47122063
|
||||
H,1,RCH,2,109.47122063,3,109.47122063,1
|
||||
H,1,RCH,2,109.47122063,3,109.47122063,-1
|
||||
|
||||
RCH=1.09185419
|
@ -1,17 +0,0 @@
|
||||
0,1
|
||||
C
|
||||
O,1,AB
|
||||
H,1,AH3,2,H3AB
|
||||
H,2,BH9,1,H9BA,3,180.,0
|
||||
X,1,1.,2,BAH12,3,180.,0
|
||||
H,1,AH1,5,H1AH2,2,90.,0
|
||||
H,1,AH1,5,H1AH2,2,-90.,0
|
||||
|
||||
AB=1.41526798
|
||||
AH1=1.10037418
|
||||
AH3=1.09348232
|
||||
BH9=0.96129158
|
||||
H1AH2=54.13726394
|
||||
BAH12=131.31510075
|
||||
H3AB=106.94071399
|
||||
H9BA=107.8511363
|
@ -1,5 +0,0 @@
|
||||
0,2
|
||||
C
|
||||
N,1,R
|
||||
|
||||
R=1.16945125
|
@ -1,5 +0,0 @@
|
||||
0,1
|
||||
O
|
||||
C,1,RCO
|
||||
|
||||
RCO=1.1309114
|
@ -1,7 +0,0 @@
|
||||
0,1
|
||||
C
|
||||
O,1,R
|
||||
X,1,1.,2,90.
|
||||
O,1,R,3,90.,2,180.,0
|
||||
|
||||
R=1.16287946
|
@ -1,5 +0,0 @@
|
||||
0,1
|
||||
C
|
||||
S,1,CS
|
||||
|
||||
CS=1.54093216
|
@ -1,5 +0,0 @@
|
||||
0,1
|
||||
Cl
|
||||
Cl,1,R
|
||||
|
||||
R=2.01648224
|
@ -1,5 +0,0 @@
|
||||
0,1
|
||||
F
|
||||
Cl,1,R1
|
||||
|
||||
R1=1.64275079
|
@ -1,5 +0,0 @@
|
||||
0,2
|
||||
Cl
|
||||
O,1,R
|
||||
|
||||
R=1.59262773
|
@ -1,5 +0,0 @@
|
||||
0,1
|
||||
F
|
||||
F,1,FF
|
||||
|
||||
FF=1.38792514
|
@ -1,9 +0,0 @@
|
||||
0,1
|
||||
O
|
||||
C,1,RCO
|
||||
H,2,RH,1,THETA
|
||||
H,2,RH,1,THETA,3,180.,0
|
||||
|
||||
RCO=1.19995954
|
||||
THETA=122.47953272
|
||||
RH=1.1108676
|
@ -1,7 +0,0 @@
|
||||
0,1
|
||||
O
|
||||
H,1,OH
|
||||
H,1,OH,2,HOH
|
||||
|
||||
OH=0.96210248
|
||||
HOH=103.71685008
|
@ -1,10 +0,0 @@
|
||||
0,1
|
||||
O
|
||||
O,1,AA
|
||||
H,1,AH4,2,H4AA
|
||||
H,2,AH4,1,H4AA,3,H4AAH8,0
|
||||
|
||||
AA=1.44582784
|
||||
AH4=0.9672488
|
||||
H4AA=100.44937014
|
||||
H4AAH8=112.33679746
|
@ -1,8 +0,0 @@
|
||||
0,1
|
||||
S
|
||||
X,1,1.
|
||||
H,1,R,2,A
|
||||
H,1,R,2,A,3,180.,0
|
||||
|
||||
R=1.34531822
|
||||
A=46.20925632
|
@ -1,17 +0,0 @@
|
||||
0,1
|
||||
C
|
||||
O,1,AB
|
||||
H,1,AH3,2,H3AB
|
||||
H,2,BH9,1,H9BA,3,180.,0
|
||||
X,1,1.,2,BAH12,3,180.,0
|
||||
H,1,AH1,5,H1AH2,2,90.,0
|
||||
H,1,AH1,5,H1AH2,2,-90.,0
|
||||
|
||||
AB=1.41526798
|
||||
AH1=1.10037418
|
||||
AH3=1.09348232
|
||||
BH9=0.96129158
|
||||
H1AH2=54.13726394
|
||||
BAH12=131.31510075
|
||||
H3AB=106.94071399
|
||||
H9BA=107.8511363
|
@ -1,17 +0,0 @@
|
||||
0,1
|
||||
C
|
||||
S,1,CS
|
||||
H,2,SH,1,CSH
|
||||
H,1,CHA,2,HACS,3,180.,0
|
||||
X,1,1.,2,XCS,3,0.,0
|
||||
H,1,CHB,5,HALF,2,90.,0
|
||||
H,1,CHB,5,HALF,2,-90.,0
|
||||
|
||||
CS=1.82939003
|
||||
SH=1.34584251
|
||||
CHA=1.09139903
|
||||
CHB=1.09069821
|
||||
CSH=97.1035912
|
||||
HACS=106.02325623
|
||||
XCS=129.48465195
|
||||
HALF=55.21415843
|
@ -1,8 +0,0 @@
|
||||
0,1
|
||||
C
|
||||
N,1,AB
|
||||
X,1,1.,2,90.
|
||||
H,1,AH,3,90.,2,180.,0
|
||||
|
||||
AB=1.15174191
|
||||
AH=1.06658792
|
@ -1,8 +0,0 @@
|
||||
0,2
|
||||
C
|
||||
O,1,CO
|
||||
H,1,CH,2,HCO
|
||||
|
||||
CO=1.17621067
|
||||
CH=1.12859543
|
||||
HCO=124.03532275
|
@ -1,5 +0,0 @@
|
||||
0,1
|
||||
Cl
|
||||
H,1,R
|
||||
|
||||
R=1.28367324
|
@ -1,5 +0,0 @@
|
||||
0,1
|
||||
F
|
||||
H,1,R
|
||||
|
||||
R=0.91945793
|
@ -1,8 +0,0 @@
|
||||
0,1
|
||||
O
|
||||
H,1,OH
|
||||
Cl,1,OCl,2,HOCl
|
||||
|
||||
OH=0.96804646
|
||||
OCl=1.7074574
|
||||
HOCl=102.46612245
|
@ -1,5 +0,0 @@
|
||||
0,1
|
||||
Li
|
||||
Li,1,R
|
||||
|
||||
R=2.72127987
|
@ -1,5 +0,0 @@
|
||||
0,1
|
||||
Li
|
||||
F,1,LiF
|
||||
|
||||
LiF=1.56359565
|
@ -1,5 +0,0 @@
|
||||
0,1
|
||||
Li
|
||||
H,1,R
|
||||
|
||||
R=1.61452972
|
@ -1,5 +0,0 @@
|
||||
0,1
|
||||
N
|
||||
N,1,NN
|
||||
|
||||
NN=1.0987918
|
@ -1,15 +0,0 @@
|
||||
0,1
|
||||
N
|
||||
N,1,AA
|
||||
H,1,AH4,2,H4AA
|
||||
H,1,AH5,2,H5AA,3,H4AH5,1
|
||||
H,2,AH4,1,H4AA,3,H4AAH7,0
|
||||
H,2,AH5,1,H5AA,5,H4AH5,1
|
||||
|
||||
AA=1.43687706
|
||||
AH4=1.01893091
|
||||
AH5=1.01495037
|
||||
H4AA=111.61361711
|
||||
H5AA=106.79854321
|
||||
H4AH5=106.64730213
|
||||
H4AAH7=27.6651151
|
@ -1,5 +0,0 @@
|
||||
0,3
|
||||
N
|
||||
H,1,RNH
|
||||
|
||||
RNH=1.0447328
|
@ -1,7 +0,0 @@
|
||||
0,2
|
||||
N
|
||||
H,1,RBH
|
||||
H,1,RBH,2,HBH
|
||||
|
||||
RBH=1.03128471
|
||||
HBH=101.91770685
|
@ -1,9 +0,0 @@
|
||||
0,1
|
||||
N
|
||||
X,1,1.
|
||||
H,1,RNH,2,XNH
|
||||
H,1,RNH,2,XNH,3,120.,0
|
||||
H,1,RNH,2,XNH,3,240.,0
|
||||
|
||||
RNH=1.01719433
|
||||
XNH=113.26166981
|
@ -1,5 +0,0 @@
|
||||
0,2
|
||||
N
|
||||
O,1,r
|
||||
|
||||
r=1.15122729
|
@ -1,5 +0,0 @@
|
||||
0,1
|
||||
Na
|
||||
Na,1,R
|
||||
|
||||
R=3.0149584
|
@ -1,5 +0,0 @@
|
||||
0,1
|
||||
Na
|
||||
Cl,1,NaCl
|
||||
|
||||
NaCl=2.3607642
|
@ -1,5 +0,0 @@
|
||||
0,3
|
||||
O
|
||||
O,1,r
|
||||
|
||||
r=1.20639068
|
@ -1,5 +0,0 @@
|
||||
0,2
|
||||
O
|
||||
H,1,ROH
|
||||
|
||||
ROH=0.97613331
|
@ -1,5 +0,0 @@
|
||||
0,1
|
||||
P
|
||||
P,1,PP
|
||||
|
||||
PP=1.8953162
|
@ -1,8 +0,0 @@
|
||||
0,2
|
||||
P
|
||||
X,1,1.
|
||||
H,1,R,2,A
|
||||
H,1,R,2,A,3,180.,0
|
||||
|
||||
R=1.42692167
|
||||
A=45.79311753
|
@ -1,9 +0,0 @@
|
||||
0,1
|
||||
P
|
||||
X,1,1.
|
||||
H,1,R,2,BETA
|
||||
H,1,R,2,BETA,3,120.,0
|
||||
H,1,R,2,BETA,3,-120.,0
|
||||
|
||||
R=1.42205572
|
||||
BETA=122.9486097
|
@ -1,5 +0,0 @@
|
||||
0,3
|
||||
S
|
||||
S,1,R
|
||||
|
||||
R=1.91215538
|
@ -1,5 +0,0 @@
|
||||
0,3
|
||||
O
|
||||
S,1,OS
|
||||
|
||||
OS=1.49681906
|
@ -1,7 +0,0 @@
|
||||
0,1
|
||||
S
|
||||
O,1,SO
|
||||
O,1,SO,2,OSO
|
||||
|
||||
SO=1.44255426
|
||||
OSO=119.22404594
|
@ -1,5 +0,0 @@
|
||||
0,3
|
||||
Si
|
||||
Si,1,R
|
||||
|
||||
R=2.27042797
|
@ -1,13 +0,0 @@
|
||||
0,1
|
||||
Si
|
||||
Si,1,R
|
||||
H,1,SIH,2,SICC
|
||||
H,1,SIH,2,SICC,3,120.,0
|
||||
H,1,SIH,2,SICC,3,-120.,0
|
||||
H,2,SIH,1,SICC,3,180.,0
|
||||
H,2,SIH,1,SICC,6,120.,0
|
||||
H,2,SIH,1,SICC,6,-120.,0
|
||||
|
||||
SICC=110.49912192
|
||||
SIH=1.48548901
|
||||
R=2.35421744
|
@ -1,8 +0,0 @@
|
||||
0,1
|
||||
Si
|
||||
X,1,1.
|
||||
H,1,R,2,A
|
||||
H,1,R,2,A,3,180.,0
|
||||
|
||||
R=1.52561661
|
||||
A=45.67372696
|
@ -1,8 +0,0 @@
|
||||
0,3
|
||||
Si
|
||||
X,1,1.
|
||||
H,1,R,2,A
|
||||
H,1,R,2,A,3,180.,0
|
||||
|
||||
R=1.48656291
|
||||
A=59.20730743
|
@ -1,9 +0,0 @@
|
||||
0,2
|
||||
Si
|
||||
X,1,1.
|
||||
H,1,R,2,BETA
|
||||
H,1,R,2,BETA,3,120.,0
|
||||
H,1,R,2,BETA,3,-120.,0
|
||||
|
||||
R=1.48480778
|
||||
BETA=107.89090342
|
@ -1,8 +0,0 @@
|
||||
0,1
|
||||
Si
|
||||
H,1,R
|
||||
H,1,R,2,109.47122063
|
||||
H,1,R,2,109.47122063,3,120.,0
|
||||
H,1,R,2,109.47122063,3,-120.,0
|
||||
|
||||
R=1.48241986
|
@ -1,5 +0,0 @@
|
||||
0,1
|
||||
Si
|
||||
O,1,sio
|
||||
|
||||
sio=1.51282579
|
@ -1,57 +0,0 @@
|
||||
list_mol="
|
||||
BeH
|
||||
C2H2
|
||||
C2H4
|
||||
C2H6
|
||||
CH
|
||||
CH2_1A1
|
||||
CH2_3B1
|
||||
CH3
|
||||
CH3Cl
|
||||
CH4
|
||||
CN
|
||||
CO
|
||||
CO2
|
||||
CS
|
||||
Cl2
|
||||
ClF
|
||||
ClO
|
||||
F2
|
||||
H2CO
|
||||
H2O
|
||||
H2O2
|
||||
H2S
|
||||
H3COH
|
||||
H3CSH
|
||||
HCN
|
||||
HCO
|
||||
HCl
|
||||
HF
|
||||
HOCl
|
||||
Li2
|
||||
LiF
|
||||
LiH
|
||||
N2
|
||||
N2H4
|
||||
NH
|
||||
NH2
|
||||
NH3
|
||||
NO
|
||||
Na2
|
||||
NaCl
|
||||
O2
|
||||
OH
|
||||
P2
|
||||
PH2
|
||||
PH3
|
||||
S2
|
||||
SO
|
||||
SO2
|
||||
Si2
|
||||
Si2H6
|
||||
SiH2_1A1
|
||||
SiH2_3B1
|
||||
SiH3
|
||||
SiH4
|
||||
SiO
|
||||
"
|
Loading…
Reference in New Issue
Block a user