Tuel et al. J. Phys. Chem. B, 104, 5697-5705 (2000) Figure 5a ##freq 1 ##col_ ppm Spectrum Model P5 P3/P4 P4/P3 P2 P6 P1 ----- -16.8 0.00984 0.01715 0.00093 0.00116 0.00113 0.00206 0.00480 0.00703 -16.9 0.00985 0.01776 0.00095 0.00119 0.00116 0.00212 0.00497 0.00735 -17. 0.01017 0.01840 0.00097 0.00121 0.00118 0.00217 0.00515 0.00769 -17.1 0.01063 0.01907 0.00099 0.00124 0.00121 0.00223 0.00533 0.00805 -17.2 0.01017 0.01979 0.00100 0.00126 0.00124 0.00229 0.00553 0.00844 -17.3 0.00873 0.02055 0.00102 0.00129 0.00127 0.00235 0.00574 0.00886 -17.4 0.00665 0.02136 0.00104 0.00132 0.00130 0.00242 0.00596 0.00930 -17.5 0.00479 0.02222 0.00106 0.00134 0.00133 0.00249 0.00619 0.00978 -17.6 0.00444 0.02314 0.00108 0.00137 0.00136 0.00256 0.00644 0.01030 -17.7 0.00550 0.02413 0.00110 0.00141 0.00139 0.00263 0.00670 0.01086 -17.8 0.00774 0.02518 0.00112 0.00144 0.00143 0.00271 0.00698 0.01147 -17.9 0.01010 0.02631 0.00115 0.00147 0.00146 0.00279 0.00728 0.01214 -18. 0.01112 0.02753 0.00117 0.00150 0.00150 0.00288 0.00759 0.01286 -18.1 0.01105 0.02885 0.00119 0.00154 0.00154 0.00297 0.00793 0.01366 -18.2 0.01040 0.03028 0.00122 0.00157 0.00157 0.00306 0.00829 0.01454 -18.3 0.00997 0.03185 0.00124 0.00161 0.00162 0.00316 0.00867 0.01553 -18.4 0.01053 0.03358 0.00127 0.00165 0.00166 0.00326 0.00908 0.01664 -18.5 0.01172 0.03550 0.00129 0.00169 0.00170 0.00337 0.00952 0.01791 -18.6 0.01289 0.03767 0.00132 0.00173 0.00175 0.00348 0.00999 0.01938 -18.7 0.01343 0.04014 0.00135 0.00178 0.00180 0.00360 0.01050 0.02110 -18.8 0.01341 0.04298 0.00138 0.00182 0.00185 0.00372 0.01105 0.02315 -18.9 0.01355 0.04631 0.00141 0.00187 0.00190 0.00385 0.01164 0.02562 -19. 0.01430 0.05024 0.00144 0.00192 0.00195 0.00399 0.01229 0.02864 -19.1 0.01571 0.05494 0.00147 0.00197 0.00201 0.00413 0.01300 0.03235 -19.2 0.01875 0.06061 0.00150 0.00202 0.00207 0.00429 0.01378 0.03693 -19.3 0.02245 0.06747 0.00153 0.00207 0.00213 0.00445 0.01465 0.04261 -19.4 0.02662 0.07579 0.00157 0.00213 0.00219 0.00462 0.01563 0.04962 -19.5 0.03212 0.08586 0.00161 0.00219 0.00226 0.00480 0.01674 0.05824 -19.6 0.03896 0.09802 0.00164 0.00225 0.00233 0.00499 0.01801 0.06877 -19.7 0.04913 0.11259 0.00168 0.00231 0.00240 0.00519 0.01949 0.08148 -19.8 0.06211 0.12989 0.00172 0.00238 0.00248 0.00541 0.02123 0.09665 -19.9 0.07693 0.15023 0.00176 0.00245 0.00256 0.00564 0.02328 0.11450 -20. 0.09478 0.17382 0.00181 0.00252 0.00265 0.00588 0.02574 0.13519 -20.1 0.11736 0.20084 0.00185 0.00260 0.00274 0.00614 0.02871 0.15878 -20.2 0.14508 0.23132 0.00190 0.00268 0.00283 0.00642 0.03229 0.18518 -20.3 0.18012 0.26517 0.00195 0.00276 0.00293 0.00671 0.03664 0.21416 -20.4 0.22325 0.30213 0.00200 0.00285 0.00303 0.00703 0.04190 0.24529 -20.5 0.27206 0.34171 0.00205 0.00294 0.00314 0.00737 0.04824 0.27794 -20.6 0.32170 0.38322 0.00210 0.00304 0.00326 0.00773 0.05586 0.31120 -20.7 0.37229 0.42569 0.00216 0.00314 0.00338 0.00813 0.06495 0.34392 -20.8 0.42187 0.46785 0.00222 0.00324 0.00351 0.00855 0.07568 0.37463 -20.9 0.47047 0.50817 0.00228 0.00336 0.00364 0.00900 0.08822 0.40164 -21. 0.51342 0.54497 0.00234 0.00347 0.00379 0.00949 0.10274 0.42312 -21.1 0.54932 0.57663 0.00241 0.00360 0.00394 0.01002 0.11931 0.43733 -21.2 0.57713 0.60188 0.00248 0.00373 0.00410 0.01060 0.13798 0.44297 -21.3 0.59981 0.62016 0.00255 0.00386 0.00428 0.01123 0.15872 0.43950 -21.4 0.61596 0.63168 0.00262 0.00401 0.00446 0.01191 0.18141 0.42725 -21.5 0.62673 0.63738 0.00270 0.00416 0.00465 0.01266 0.20580 0.40737 -21.6 0.63104 0.63856 0.00278 0.00432 0.00486 0.01349 0.23156 0.38152 -21.7 0.63097 0.63659 0.00287 0.00449 0.00509 0.01440 0.25819 0.35153 -21.8 0.62798 0.63260 0.00296 0.00467 0.00532 0.01541 0.28506 0.31915 -21.9 0.62488 0.62733 0.00305 0.00486 0.00558 0.01654 0.31136 0.28590 -22. 0.62142 0.62106 0.00315 0.00507 0.00585 0.01783 0.33612 0.25302 -22.1 0.61660 0.61369 0.00325 0.00529 0.00615 0.01931 0.35822 0.22146 -22.2 0.61053 0.60477 0.00336 0.00552 0.00646 0.02103 0.37646 0.19191 -22.3 0.60121 0.59370 0.00348 0.00576 0.00681 0.02308 0.38969 0.16486 -22.4 0.58779 0.57992 0.00359 0.00603 0.00718 0.02556 0.39695 0.14059 -22.5 0.57058 0.56312 0.00372 0.00631 0.00758 0.02861 0.39767 0.11921 -22.6 0.54593 0.54342 0.00385 0.00661 0.00801 0.03244 0.39181 0.10068 -22.7 0.51490 0.52140 0.00399 0.00693 0.00848 0.03727 0.37981 0.08489 -22.8 0.48341 0.49804 0.00414 0.00728 0.00900 0.04342 0.36256 0.07161 -22.9 0.44747 0.47459 0.00430 0.00766 0.00956 0.05127 0.34120 0.06059 -23. 0.41156 0.45240 0.00446 0.00806 0.01017 0.06123 0.31692 0.05153 -23.1 0.38131 0.43281 0.00463 0.00849 0.01085 0.07378 0.29087 0.04416 -23.2 0.36021 0.41704 0.00482 0.00897 0.01159 0.08940 0.26406 0.03818 -23.3 0.34747 0.40617 0.00501 0.00948 0.01242 0.10856 0.23731 0.03336 -23.4 0.34570 0.40103 0.00522 0.01003 0.01333 0.13165 0.21132 0.02946 -23.5 0.35544 0.40225 0.00544 0.01064 0.01435 0.15893 0.18659 0.02629 -23.6 0.37606 0.41014 0.00567 0.01130 0.01548 0.19045 0.16351 0.02370 -23.7 0.40553 0.42464 0.00592 0.01202 0.01676 0.22602 0.14233 0.02156 -23.8 0.44182 0.44532 0.00619 0.01281 0.01820 0.26513 0.12320 0.01977 -23.9 0.48103 0.47131 0.00647 0.01369 0.01985 0.30686 0.10617 0.01824 -24. 0.52016 0.50122 0.00678 0.01466 0.02177 0.34985 0.09122 0.01693 -24.1 0.55804 0.53316 0.00710 0.01574 0.02403 0.39223 0.07825 0.01578 -24.2 0.58808 0.56470 0.00745 0.01695 0.02676 0.43160 0.06714 0.01477 -24.3 0.60873 0.59300 0.00783 0.01833 0.03017 0.46508 0.05771 0.01386 -24.4 0.61717 0.61515 0.00823 0.01991 0.03454 0.48960 0.04979 0.01305 -24.5 0.61670 0.62875 0.00867 0.02176 0.04031 0.50249 0.04318 0.01231 -24.6 0.60856 0.63273 0.00914 0.02397 0.04809 0.50218 0.03770 0.01163 -24.7 0.59559 0.62791 0.00965 0.02666 0.05870 0.48871 0.03317 0.01101 -24.8 0.58186 0.61697 0.01020 0.03001 0.07316 0.46371 0.02943 0.01043 -24.9 0.56870 0.60393 0.01080 0.03426 0.09270 0.42990 0.02634 0.00990 -25. 0.56041 0.59337 0.01146 0.03974 0.11863 0.39033 0.02378 0.00941 -25.1 0.56166 0.58971 0.01217 0.04686 0.15218 0.34787 0.02164 0.00896 -25.2 0.57901 0.59671 0.01296 0.05613 0.19432 0.30490 0.01985 0.00854 -25.3 0.61119 0.61715 0.01382 0.06814 0.24544 0.26326 0.01832 0.00814 -25.4 0.65502 0.65253 0.01478 0.08357 0.30507 0.22431 0.01700 0.00777 -25.5 0.71117 0.70279 0.01585 0.10308 0.37164 0.18891 0.01586 0.00743 -25.6 0.77330 0.76604 0.01705 0.12730 0.44213 0.15758 0.01486 0.00711 -25.7 0.83793 0.83826 0.01842 0.15672 0.51184 0.13050 0.01396 0.00681 -25.8 0.90461 0.91311 0.01999 0.19159 0.57421 0.10760 0.01316 0.00652 -25.9 0.97087 0.98225 0.02185 0.23183 0.62125 0.08861 0.01244 0.00626 -26. 1.02967 1.03708 0.02406 0.27688 0.64518 0.07314 0.01178 0.00601 -26.1 1.07522 1.07146 0.02677 0.32566 0.64135 0.06072 0.01117 0.00577 -26.2 1.097 1.08411 0.03013 0.37639 0.61054 0.05086 0.01061 0.00555 -26.3 1.09894 1.07805 0.03437 0.42658 0.55853 0.04311 0.01010 0.00534 -26.4 1.07986 1.05789 0.03978 0.47287 0.49343 0.03702 0.00962 0.00514 -26.5 1.04673 1.02729 0.04672 0.51123 0.42294 0.03224 0.00917 0.00495 -26.6 1.0022 0.98818 0.05561 0.53743 0.35313 0.02846 0.00876 0.00478 -26.7 0.94730 0.94157 0.06695 0.54799 0.28820 0.02543 0.00837 0.00461 -26.8 0.89516 0.88884 0.08126 0.54136 0.23076 0.02298 0.00801 0.00445 -26.9 0.84487 0.83263 0.09909 0.51854 0.18206 0.02095 0.00767 0.00430 -27. 0.79249 0.77662 0.12092 0.48264 0.14231 0.01923 0.00735 0.00415 -27.1 0.74273 0.72471 0.14713 0.43780 0.11092 0.01777 0.00705 0.00402 -27.2 0.70587 0.68013 0.17792 0.3882 0.08685 0.01649 0.00676 0.00389 -27.3 0.67946 0.64502 0.21324 0.33733 0.06881 0.01536 0.00650 0.00376 -27.4 0.66646 0.62039 0.25270 0.28792 0.05550 0.01435 0.00625 0.00364 -27.5 0.66273 0.60616 0.29551 0.24188 0.04575 0.01345 0.00601 0.00353 -27.6 0.66514 0.60131 0.34040 0.20046 0.03859 0.01263 0.00579 0.00342 -27.7 0.66903 0.60392 0.38556 0.16432 0.03324 0.01188 0.00558 0.00332 -27.8 0.67058 0.61118 0.42855 0.13365 0.02917 0.01120 0.00538 0.00322 -27.9 0.66771 0.61949 0.46635 0.10826 0.02597 0.01057 0.00519 0.00313 -28. 0.66038 0.62476 0.49561 0.08771 0.02338 0.01000 0.00501 0.00304 -28.1 0.64863 0.62302 0.51312 0.07139 0.02122 0.00947 0.00483 0.00295 -28.2 0.62860 0.61129 0.51671 0.05865 0.01938 0.00898 0.00467 0.00287 -28.3 0.59955 0.58834 0.50590 0.04880 0.01779 0.00853 0.00452 0.00279 -28.4 0.56622 0.55492 0.48208 0.04123 0.01640 0.00811 0.00437 0.00271 -28.5 0.52647 0.51326 0.44808 0.03541 0.01516 0.00772 0.00423 0.00264 -28.6 0.48446 0.46625 0.40724 0.03090 0.01406 0.00735 0.00410 0.00257 -28.7 0.44296 0.41677 0.36281 0.02737 0.01307 0.00702 0.00397 0.00250 -28.8 0.40052 0.36727 0.31753 0.02454 0.01219 0.00670 0.00385 0.00244 -28.9 0.35779 0.31966 0.27350 0.02224 0.01139 0.00640 0.00373 0.00238 -29. 0.31916 0.27532 0.23225 0.02031 0.01066 0.00613 0.00362 0.00232 -29.1 0.28248 0.23516 0.19482 0.01867 0.01000 0.00587 0.00352 0.00226 -29.2 0.25006 0.19969 0.16176 0.01725 0.00940 0.00563 0.00341 0.00220 -29.3 0.22233 0.16905 0.13330 0.01601 0.00885 0.00540 0.00332 0.00215 -29.4 0.20050 0.14312 0.10935 0.01490 0.00835 0.00518 0.00322 0.00210 -29.5 0.18236 0.12158 0.08960 0.01391 0.00789 0.00498 0.00313 0.00205 -29.6 0.16862 0.10395 0.07361 0.01301 0.00746 0.00479 0.00305 0.00200 -29.7 0.15599 0.08969 0.06087 0.01220 0.00707 0.00461 0.00297 0.00195 -29.8 0.14350 0.07826 0.05083 0.01146 0.00671 0.00444 0.00289 0.00191 -29.9 0.13104 0.06913 0.04299 0.01078 0.00638 0.00428 0.00281 0.00186 -30. 0.12111 0.06182 0.03688 0.01017 0.00607 0.00413 0.00274 0.00182 -30.1 0.11400 0.05593 0.03210 0.00960 0.00578 0.00398 0.00267 0.00178 -30.2 0.10797 0.05114 0.02833 0.00908 0.00551 0.00384 0.00260 0.00174 -30.3 0.10183 0.04717 0.02533 0.00860 0.00526 0.00371 0.00254 0.00170 -30.4 0.09612 0.04383 0.02289 0.00816 0.00502 0.00359 0.00247 0.00167 -30.5 0.09067 0.04096 0.02087 0.00775 0.00481 0.00347 0.00241 0.00163 -30.6 0.08603 0.03847 0.01917 0.00737 0.00460 0.00336 0.00235 0.00160 -30.7 0.08209 0.03626 0.01770 0.00701 0.00441 0.00325 0.00230 0.00156 -30.8 0.07840 0.03429 0.01642 0.00668 0.00423 0.00315 0.00224 0.00153 -30.9 0.07472 0.03250 0.01529 0.00638 0.00406 0.00305 0.00219 0.00150 -31. 0.07103 0.03087 0.01428 0.00609 0.00390 0.00296 0.00214 0.00147 -31.1 0.06692 0.02938 0.01337 0.00582 0.00375 0.00287 0.00209 0.00144 -31.2 0.06303 0.02800 0.01255 0.00557 0.00361 0.00279 0.00205 0.00141 -31.3 0.05945 0.02673 0.01180 0.00534 0.00347 0.00271 0.00200 0.00139 -31.4 0.05578 0.02555 0.01112 0.00512 0.00335 0.00263 0.00196 0.00136 -31.5 0.05248 0.02445 0.01049 0.00491 0.00323 0.00256 0.00191 0.00133 -31.6 0.05011 0.02343 0.00992 0.00472 0.00311 0.00248 0.00187 0.00131 -31.7 0.04711 0.02248 0.00939 0.00453 0.00300 0.00242 0.00183 0.00128 -31.8 0.04405 0.02158 0.00890 0.00436 0.00290 0.00235 0.00179 0.00126 -31.9 0.04184 0.02075 0.00844 0.00420 0.00280 0.00229 0.00176 0.00123 -32. 0.04018 0.01996 0.00802 0.00404 0.00271 0.00223 0.00172 0.00121 -32.1 0.03839 0.01922 0.00763 0.00389 0.00262 0.00217 0.00168 0.00119 -32.2 0.03644 0.01853 0.00727 0.00376 0.00254 0.00211 0.00165 0.00117 -32.3 0.03363 0.01787 0.00694 0.00363 0.00246 0.00206 0.00162 0.00115 -32.4 0.03097 0.01725 0.00662 0.00350 0.00238 0.00201 0.00159 0.00113 -32.5 0.02866 0.01666 0.00633 0.00338 0.00231 0.00196 0.00155 0.00111 -32.6 0.02662 0.01611 0.00605 0.00327 0.00224 0.00191 0.00152 0.00109 -32.7 0.02558 0.01558 0.00580 0.00316 0.00218 0.00186 0.00149 0.00107 -32.8 0.02400 0.01509 0.00555 0.00306 0.00211 0.00182 0.00147 0.00105 -32.9 0.02188 0.01461 0.00533 0.00296 0.00205 0.00178 0.00144 0.00103 -33. 0.01979 0.01416 0.00511 0.00287 0.00199 0.00173 0.00141 0.00102 -33.1 0.01764 0.01373 0.00491 0.00278 0.00194 0.00169 0.00138 0.00100 -33.2 0.01645 0.01333 0.00472 0.00270 0.00188 0.00166 0.00136 0.00098 -33.3 0.01608 0.01294 0.00454 0.00262 0.00183 0.00162 0.00133 0.00097 -33.4 0.01605 0.01257 0.00438 0.00254 0.00178 0.00158 0.00131 0.00095 -33.5 0.01526 0.01221 0.00422 0.00247 0.00174 0.00155 0.00129 0.00093 -33.6 0.01394 0.01187 0.00406 0.00240 0.00169 0.00151 0.00126 0.00092 -33.7 0.01267 0.01155 0.00392 0.00233 0.00165 0.00148 0.00124 0.00090 -33.8 0.01124 0.01124 0.00379 0.00227 0.00160 0.00145 0.00122 0.00089 -33.9 0.01047 0.01094 0.00366 0.00220 0.00156 0.00142 0.00120 0.00088 -34. 0.01066 0.01066 0.00353 0.00214 0.00153 0.00139 0.00118 0.00086 -34.1 0.01073 0.01038 0.00342 0.00209 0.00149 0.00136 0.00116 0.00085 -34.2 0.00994 0.01012 0.00331 0.00203 0.00145 0.00133 0.00114 0.00084 -34.3 0.00823 0.00987 0.00320 0.00198 0.00142 0.00130 0.00112 0.00082 -34.4 0.00666 0.00963 0.00310 0.00193 0.00138 0.00128 0.00110 0.00081 -34.5 0.00483 0.00939 0.00300 0.00188 0.00135 0.00125 0.00108 0.00080 -34.6 0.00283 0.00917 0.00291 0.00183 0.00132 0.00123 0.00106 0.00079 -34.7 0.00248 0.00895 0.00282 0.00179 0.00129 0.00120 0.00105 0.00078 -34.8 0.00337 0.00874 0.00274 0.00174 0.00126 0.00118 0.00103 0.00076 -34.9 0.00422 0.00854 0.00266 0.00170 0.00123 0.00116 0.00101 0.00075 -35. 0.00553 0.00835 0.00258 0.00166 0.00120 0.00114 0.00100 0.00074 -35.1 0.00658 0.00816 0.00251 0.00162 0.00118 0.00111 0.00098 0.00073 -35.2 0.00694 0.00798 0.00244 0.00158 0.00115 0.00109 0.00097 0.00072 -35.3 0.00634 0.00781 0.00237 0.00155 0.00113 0.00107 0.00095 0.00071 -35.4 0.00516 0.00764 0.00231 0.00151 0.00110 0.00105 0.00094 0.00070 -35.5 0.00461 0.00748 0.00225 0.00148 0.00108 0.00103 0.00092 0.00069 -35.6 0.00450 0.00732 0.00219 0.00144 0.00106 0.00102 0.00091 0.00068 -35.7 0.00450 0.00717 0.00213 0.00141 0.00104 0.00100 0.00090 0.00067