ε-Caprolactam C6H11NO, R. Raja, Univ. Southampton, ACS Catalysis 7 (2017) 2926–2934 C (CM-1) COUNTS ERROR 24.2571,3.01116,0.0670915 24.3784,3.00432,0.066776 24.5003,2.93817,0.0658574 24.6228,2.89709,0.0651136 24.7459,2.94527,0.0655244 24.8696,3.0027,0.0659296 24.994,2.968,0.065277 25.119,3.02549,0.0658011 25.2446,3.00924,0.0653817 25.3708,3.03238,0.0654378 25.4976,2.95956,0.0645888 25.6251,2.88405,0.0635238 25.7533,3.04841,0.0652479 25.882,3.08822,0.0654965 26.0114,2.9931,0.0643138 26.1415,3.01068,0.0641917 26.2722,3.09791,0.0650533 26.4036,3.1127,0.0650599 26.5356,3.17693,0.0654572 26.6682,3.19508,0.0655855 26.8016,3.24797,0.0659036 26.9356,3.32645,0.0665843 27.0703,3.3085,0.0662369 27.2056,3.47827,0.0677715 27.3417,3.45581,0.067399 27.4784,3.48188,0.0675184 27.6158,3.50282,0.067625 27.7538,3.44052,0.0668637 27.8926,3.513,0.0673341 28.0321,3.51834,0.0672873 28.1722,3.64328,0.0682172 28.3131,3.71399,0.0687909 28.4547,3.61843,0.0677688 28.5969,3.74595,0.0687346 28.7399,3.67493,0.0679907 28.8836,3.74109,0.0684444 29.028,3.76038,0.068415 29.1732,3.76035,0.0682549 29.319,3.77984,0.0683134 29.4656,3.8191,0.0685006 29.613,3.95699,0.0695873 29.761,3.8756,0.0687505 29.9098,3.82345,0.0681332 30.0594,3.85558,0.0682266 30.2097,3.98927,0.0692998 30.3607,3.85212,0.0679997 30.5125,4.01405,0.0691817 30.6651,4.01495,0.0690318 30.8184,4.05711,0.0692888 30.9725,4.00734,0.0687854 31.1274,4.04453,0.0689141 31.283,4.0747,0.0690611 31.4394,4.01098,0.0683332 31.5966,4.05451,0.0685756 31.7546,4.00753,0.0680088 31.9134,3.97254,0.067568 32.0729,4.10362,0.0685615 32.2333,4.12347,0.0685369 32.3945,4.15202,0.0686716 32.5564,4.22191,0.0690922 32.7192,4.21858,0.0689413 32.8828,4.34523,0.0697599 33.0472,4.34225,0.0696486 33.2125,4.31769,0.0692571 33.3785,4.47376,0.0704139 33.5454,4.36854,0.0694054 33.7132,4.27627,0.0685553 33.8817,4.34051,0.0688979 34.0511,4.40156,0.0692837 34.2214,4.43284,0.0694085 34.3925,4.28814,0.0680875 34.5645,4.36897,0.0685721 34.7373,4.34677,0.0682715 34.911,4.37872,0.0683542 35.0855,4.18816,0.0666616 35.2609,4.20558,0.0667148 35.4373,4.25908,0.0670354 35.6144,4.08642,0.0654569 35.7925,4.14615,0.0657733 35.9715,3.98513,0.0643671 36.1513,4.04433,0.0646999 36.3321,3.97977,0.0640646 36.5137,3.79717,0.0624042 36.6963,3.77503,0.0620905 36.8798,3.80718,0.0622106 37.0642,3.8449,0.0624148 37.2495,3.73208,0.0613395 37.4358,3.73515,0.0611714 37.6229,3.58856,0.0599208 37.8111,3.69798,0.0607287 38.0001,3.68466,0.0604278 38.1901,3.7348,0.0607187 38.3811,3.67757,0.060109 38.573,3.62442,0.0595765 38.7658,3.5604,0.0589097 38.9597,3.59931,0.0590919 39.1545,3.56894,0.0587053 39.3502,3.46568,0.0577572 39.547,3.48737,0.0577781 39.7447,3.36445,0.0566344 39.9434,3.35479,0.0564267 40.1432,3.3087,0.0559021 40.3439,3.36516,0.0562611 40.5456,3.28339,0.0554705 40.7483,3.27162,0.0553053 40.9521,3.36323,0.0559166 41.1568,3.24382,0.0547806 41.3626,3.16862,0.0540032 41.5694,3.25494,0.0546306 41.7773,3.23171,0.0542801 41.9862,3.26493,0.0544756 42.1961,3.33888,0.0549125 42.4071,3.46208,0.0558143 42.6191,3.5633,0.056468 42.8322,3.68818,0.0573462 43.0464,3.73994,0.0576753 43.2616,3.91749,0.0588403 43.4779,4.16769,0.0605957 43.6953,4.23169,0.0609282 43.9138,4.28111,0.0611476 44.1333,4.53189,0.0628047 44.354,4.66364,0.0635933 44.5758,4.81243,0.0645331 44.7987,4.82311,0.0644553 45.0226,4.78956,0.064139 45.2478,4.87348,0.0645242 45.474,4.7991,0.0639431 45.7014,4.67109,0.0629143 45.9299,4.57145,0.0621163 46.1595,4.51697,0.061624 46.3903,4.4246,0.0608733 46.6223,4.3263,0.0600634 46.8554,4.26385,0.0594985 47.0897,4.26076,0.0593649 47.3251,4.31209,0.0595964 47.5617,4.19832,0.0586578 47.7995,4.24616,0.0588979 48.0385,4.31612,0.0592808 48.2787,4.27603,0.0588964 48.5201,4.28872,0.0588398 48.7627,4.35689,0.0591875 49.0065,4.37132,0.0592146 49.2516,4.41505,0.0594059 49.4978,4.23123,0.058018 49.7453,4.24266,0.0579989 49.994,4.13276,0.0571339 50.244,3.99579,0.0560666 50.4952,3.98745,0.055873 50.7477,4.03225,0.0561028 51.0015,3.99137,0.055708 51.2565,3.96805,0.0554476 51.5127,3.98908,0.0555193 51.7703,4.05949,0.0558725 52.0292,4.08381,0.0559354 52.2893,4.17049,0.0564026 52.5507,4.26391,0.0569332 52.8135,4.34273,0.0573572 53.0776,4.47393,0.058121 53.343,4.5118,0.0582624 53.6097,4.59853,0.0587278 53.8777,4.66774,0.0590551 54.1471,4.83855,0.0600497 54.4178,4.73942,0.0593315 54.6899,4.91203,0.0602748 54.9634,5.03849,0.0609656 55.2382,5.1258,0.0614078 55.5144,5.15851,0.0614951 55.792,5.12518,0.061218 56.0709,5.06438,0.0607731 56.3513,5.00337,0.060316 56.633,4.93046,0.0597838 56.9162,4.81582,0.0589862 57.2008,4.67565,0.0580309 57.4868,4.47282,0.0566537 57.7742,4.38815,0.056005 58.0631,4.41235,0.0561188 58.3534,4.34178,0.0555479 58.6452,4.28712,0.0551128 58.9384,4.37343,0.0555825 59.2331,4.29448,0.0549894 59.5293,4.26042,0.0546877 59.8269,4.25906,0.0545651 60.126,4.18454,0.0540122 60.4267,4.17877,0.0539161 60.7288,4.18013,0.0538136 61.0324,4.0461,0.0528646 61.3376,4.11233,0.0532208 61.6443,4.13797,0.053298 61.9525,4.06185,0.0527357 62.2623,4.00309,0.0522451 62.5736,3.82248,0.0509904 62.8865,3.91453,0.0515021 63.2009,3.99857,0.0519771 63.5169,3.88979,0.0511471 63.8345,4.04284,0.0520735 64.1537,4.13373,0.0525389 64.4744,4.38378,0.0540491 64.7968,4.47542,0.054547 65.1208,4.71637,0.0559234 65.4464,4.99744,0.0574709 65.7736,5.02066,0.0575545 66.1025,5.19093,0.0584475 66.433,5.24596,0.0586897 66.7652,5.51477,0.0601021 67.099,5.47379,0.0597816 67.4345,5.34995,0.0590101 67.7716,5.33526,0.0588619 68.1105,5.39675,0.0591165 68.4511,5.46021,0.059381 68.7933,5.66188,0.0604081 69.1373,5.58586,0.0599171 69.483,5.8155,0.0610735 69.8304,6.02504,0.0621353 70.1795,6.21614,0.0630303 70.5304,6.23651,0.0630298 70.8831,6.33345,0.0634545 71.2375,6.3314,0.0633712 71.5937,6.39894,0.0636611 71.9517,6.37075,0.0634314 72.3114,6.4823,0.0639135 72.673,6.46645,0.0637654 73.0363,6.48969,0.0638145 73.4015,6.31217,0.0628535 73.7685,6.36733,0.0630734 74.1374,6.33267,0.0628272 74.5081,6.30817,0.0626157 74.8806,6.21072,0.0620491 75.255,6.19541,0.0618881 75.6313,6.12843,0.0614065 76.0094,6.01224,0.0607689 76.3895,6.17867,0.0615272 76.7714,6.34972,0.0622849 77.1553,6.50818,0.0629644 77.5411,6.57129,0.0631877 77.9288,6.42783,0.062446 78.3184,6.48896,0.062639 78.71,6.35533,0.0618875 79.1035,6.09181,0.0605209 79.4991,5.9262,0.0595888 79.8966,5.77373,0.0587392 80.296,5.64045,0.0579562 80.6975,5.4029,0.0566416 81.101,5.38128,0.0564748 81.5065,5.33019,0.0561592 81.9141,5.21635,0.0554766 82.3236,5.22985,0.0554574 82.7352,5.17226,0.0550848 83.1489,5.03357,0.0542853 83.5647,5.06216,0.0543719 83.9825,4.97711,0.053859 84.4024,4.94615,0.0535891 84.8244,4.8491,0.0530038 85.2485,4.97536,0.0536209 85.6748,5.02724,0.0538447 86.1031,5.02645,0.0538017 86.5337,5.15048,0.0543902 86.9663,5.13206,0.054233 87.4012,5.19701,0.0545207 87.8382,5.28669,0.0549082 88.2774,5.28133,0.054839 88.7187,5.34402,0.0550634 89.1623,5.4733,0.0556887 89.6082,5.54351,0.0559576 90.0562,5.46613,0.055495 90.5065,5.44901,0.0552948 90.959,5.43328,0.0551301 91.4138,5.43397,0.0550321 91.8709,5.55624,0.055557 92.3302,5.85959,0.0570105 92.7919,6.02335,0.0577143 93.2558,6.14621,0.0582438 93.7221,6.25973,0.0586743 94.1907,6.15483,0.0580961 94.6617,6.05757,0.0575364 95.135,5.88613,0.0566415 95.6107,5.6903,0.0555902 96.0887,5.5091,0.054606 96.5692,5.42091,0.0541001 97.052,5.27428,0.0532779 97.5373,5.20201,0.0528367 98.0249,5.1932,0.0527216 98.5151,5.11918,0.0522342 99.0076,5.23644,0.0527614 99.5027,5.343,0.0532285 100,5.52949,0.0540048 100.5,5.69776,0.054775 101.003,6.00437,0.0561313 101.508,6.31524,0.0574894 102.015,6.50039,0.0582555 102.525,6.68886,0.0590102 103.038,6.62893,0.0587014 103.553,6.4617,0.0578826 104.071,6.25898,0.0569069 104.591,5.68904,0.0541919 105.114,5.25101,0.0520264 105.64,4.73101,0.0493364 106.168,4.07087,0.04572 106.699,3.45759,0.0420644 107.232,3.02507,0.0393081 107.768,2.55542,0.0360801 108.307,2.086,0.0325637 108.849,1.82265,0.0304285 109.393,1.69121,0.029245 109.94,1.50069,0.0275194 110.49,1.39548,0.0265357 111.042,1.37575,0.0262988 111.597,1.37066,0.026227 112.155,1.31352,0.0256371 112.716,1.24854,0.0249721 113.28,1.22951,0.0247567 113.846,1.21303,0.0245725 114.415,1.21363,0.024559 114.987,1.15039,0.0238696 115.562,1.1782,0.0241327 116.14,1.14112,0.0237386 116.721,1.20882,0.0243944 117.305,1.20815,0.0243893 117.891,1.20072,0.0243008 118.481,1.25639,0.0248314 119.073,1.24566,0.0247054 119.668,1.29193,0.0251531 120.267,1.36449,0.0258177 120.868,1.47373,0.0268252 121.472,1.67831,0.0285693 122.08,1.91287,0.0304957 122.69,2.24495,0.0330262 123.304,2.56866,0.0353121 123.92,2.92699,0.0376584 124.54,3.34683,0.0402684 125.162,3.61096,0.0418183 125.788,3.71892,0.0424124 126.417,3.71997,0.0423833 127.049,3.66531,0.0420388 127.684,3.62968,0.0417943 128.323,3.634,0.041801 128.964,3.70651,0.0421962 129.609,3.76412,0.0425027 130.257,3.89298,0.0431948 130.909,3.92298,0.0433231 131.563,4.15031,0.0445377 132.221,4.3439,0.045519 132.882,4.60347,0.0468249 133.546,4.94426,0.0485011 134.214,5.16849,0.0495547 134.885,5.48315,0.0510219 135.56,5.7072,0.0520319 136.238,5.81085,0.0524761 136.919,5.62792,0.051621 137.603,5.59259,0.0514519 138.291,5.30311,0.0500675 138.983,4.76572,0.047425 139.678,4.44295,0.0457721 140.376,4.00561,0.0434333 141.078,3.74468,0.0419695 141.783,3.4688,0.0403676 142.492,3.2067,0.0387855 143.205,2.97936,0.0373522 143.921,2.7621,0.0359464 144.64,2.61794,0.0349655 145.364,2.40973,0.033528 146.09,2.21666,0.03213 146.821,2.07215,0.0310591 147.555,1.82709,0.0291428 148.293,1.74304,0.0284441 149.034,1.56337,0.0269401 149.779,1.46612,0.0260635 150.528,1.42012,0.0256384 151.281,1.4154,0.0255788 152.037,1.41958,0.0256122 152.797,1.3388,0.0248517 153.561,1.29219,0.0244091 154.329,1.35466,0.0249841 155.101,1.27683,0.0242383 155.876,1.30286,0.0244552 156.656,1.32946,0.0247182 157.439,1.29526,0.0243737 158.226,1.30853,0.0244674 159.017,1.32507,0.0246252 159.812,1.26601,0.0240412 160.612,1.34179,0.0247601 161.415,1.34087,0.024765 162.222,1.31101,0.0244854 163.033,1.29912,0.0243552 163.848,1.22683,0.0236679 164.667,1.29564,0.0243083 165.491,1.2519,0.023901 166.318,1.27926,0.0241713 167.15,1.285,0.0242014 167.985,1.29081,0.0242619 168.825,1.26935,0.0240605 169.669,1.25224,0.0238772 170.518,1.24603,0.0238437 171.37,1.22165,0.0236162 172.227,1.27874,0.024137 173.088,1.22049,0.0235951 173.954,1.20472,0.0234323 174.823,1.23167,0.0236958 175.698,1.18762,0.0232716 176.576,1.26085,0.0239802 177.459,1.22914,0.0236704 178.346,1.2228,0.0236113 179.238,1.23952,0.0237617 180.134,1.24616,0.0238388 181.035,1.253,0.0239042 181.94,1.26612,0.0240419 182.85,1.2499,0.0238599 183.764,1.32381,0.0245432 184.683,1.35602,0.0248434 185.606,1.39826,0.0252323 186.534,1.42578,0.0254727 187.467,1.63318,0.0272493 188.404,1.91984,0.0295541 189.346,2.41568,0.0331376 190.293,3.07787,0.0374062 191.244,3.79165,0.0414807 192.201,4.71826,0.0462928 193.162,5.83398,0.0514924 194.128,6.48257,0.054252 195.098,7.09024,0.0567324 196.074,7.30503,0.0575677 197.054,7.07438,0.0566479 198.039,6.63806,0.0548673 199.029,5.96255,0.0519711 200.025,5.64811,0.0505579 201.025,5.57664,0.0502342 202.03,5.74694,0.0510005 203.04,6.03061,0.0522532 204.055,6.20709,0.053009 205.075,6.15448,0.0527788 206.101,6.15687,0.0527974 207.131,5.77788,0.0511457 208.167,5.2361,0.0486861 209.208,4.43109,0.0447912 210.254,3.58621,0.0403063 211.305,2.72618,0.0351339 212.362,2.10782,0.0309166 213.424,1.61397,0.0270481 214.491,1.36956,0.0249266 215.563,1.31818,0.0244839 216.641,1.25489,0.0238862 217.724,1.24078,0.0237791 218.813,1.17357,0.0231301 219.907,1.15211,0.0229346 221.006,1.17044,0.0231269 222.111,1.19549,0.0233692 223.222,1.1556,0.0229764 224.338,1.20878,0.0234846 225.46,1.20251,0.0234319 226.587,1.20639,0.0234778 227.72,1.21695,0.0235662 228.859,1.20399,0.0234295 230.003,1.24205,0.0238131 231.153,1.23911,0.023782 232.309,1.21015,0.0234737 233.47,1.22147,0.0235895 234.638,1.15795,0.0229803 235.811,1.2132,0.023533 236.99,1.19324,0.0233053 238.175,1.21666,0.0235408 239.366,1.21347,0.0235143 240.562,1.2269,0.02365 241.765,1.23197,0.0236867 242.974,1.21138,0.0234948 244.189,1.26309,0.023996 245.41,1.26349,0.0240159 246.637,1.28884,0.0242417 247.87,1.37319,0.0250181 249.109,1.39812,0.0252534 250.355,1.49691,0.0261482 251.607,1.61209,0.0271257 252.865,1.75142,0.0282716 254.129,2.09347,0.0308995 255.4,2.82768,0.0358797 256.677,4.48523,0.0451812 257.96,7.26712,0.057543 259.25,10.3685,0.0687558 260.546,12.894,0.0766753 261.849,14.1294,0.0802652 263.158,13.2873,0.0778111 264.474,10.4485,0.0689542 265.796,7.41414,0.0580319 267.125,4.71948,0.0463428 268.461,2.71654,0.0351826 269.803,1.90651,0.0295153 271.152,1.59661,0.0270074 272.508,1.54152,0.0265479 273.871,1.47752,0.0259965 275.24,1.43092,0.0256008 276.616,1.41663,0.0254894 277.999,1.45074,0.0258174 279.389,1.48021,0.0260784 280.786,1.51331,0.0263918 282.19,1.51801,0.0264531 283.601,1.51566,0.0264488 285.019,1.51396,0.0264408 286.444,1.56345,0.0268939 287.876,1.53398,0.026627 289.316,1.50164,0.0263729 290.762,1.5429,0.0267442 292.216,1.51313,0.0265142 293.677,1.49667,0.0263979 295.146,1.53436,0.0267196 296.621,1.54337,0.026831 298.104,1.50965,0.0265509 299.595,1.47834,0.0262991 301.093,1.41095,0.0257185 302.598,1.39965,0.0256225 304.111,1.40813,0.0257415 305.632,1.41262,0.0257973 307.16,1.37655,0.0255034 308.696,1.43749,0.0260828 310.239,1.42697,0.0260185 311.791,1.55464,0.027151 313.35,1.78582,0.0291518 314.916,2.31363,0.0332039 316.491,3.17828,0.0389737 318.073,3.94128,0.0434582 319.664,4.60901,0.0470386 321.262,5.12894,0.049664 322.868,5.24459,0.0502507 324.483,5.08469,0.0495768 326.105,4.73296,0.0478735 327.736,4.45054,0.0464814 329.374,4.17659,0.0450819 331.021,4.08415,0.0446607 332.676,4.60351,0.0474686 334.34,5.54087,0.0521741 336.011,6.8266,0.0580187 337.691,7.71556,0.0617447 339.38,8.30973,0.0641257 341.077,8.16203,0.0636173 342.782,7.07976,0.0592813 344.496,5.59101,0.0527337 346.218,4.06132,0.0449526 347.95,2.86921,0.0378412 349.689,1.90182,0.0308893 351.438,1.48971,0.0273947 353.195,1.3915,0.0265149 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