The SMF fragmentation of 96 molecules contained in the Cambridge Structural Database (CSD) was considered in M. A. Collins and V. A. Deev, J. Chem. Phys., 2006, 125, 104104. The structures of these molecules was included in the supplementary material of that article. The SMF and SMFA fragmentations have been carried out with the bonding multiplicity as defined by the CSD, with the addition that amide CN bonds are taken to be multiple bonds. The molecular electronic energies have been evaluated at the HF/6-31G level of theory, and reported below in atomic units. Both the SMF and SMFA fragmentation energies for JAZBAN (molecule 31) are in serious error because an aromatic ring has been broken. Additional bonds must be defined as multiple bonds to prevent this error. Though both methods are incorrect, SMF and SMFA agree at Levels 2 and 3. Number CSD code HF/6-31G SMF Level 1 SMF Level 2 SMF Level 3 SMFA Level 1 SMFA Level 2 SMFA Level 3 _____________________________________________________________________________________________________________________________________ 1 AHALUQ -1483.2453103 -1483.1459913 -1483.2491640 -1483.2503589 -1483.1459913 -1483.2491640 -1483.2503589 2 BALCOH -764.90517113 -764.84169714 -764.90614820 -764.90612447 -764.87368832 -764.90614820 -764.90612447 3 BAZGEP -998.22453549 -998.12298260 -998.22689941 -998.22205819 -998.15222267 -998.22689941 -998.22205819 4 BAZGIT -998.29956743 -998.19298678 -998.29671344 -998.29796044 -998.22232397 -998.29671344 -998.29796044 5 BELDIF -903.19402520 -902.87793974 -903.18443355 -903.18759516 -903.11460873 -903.18443355 -903.18759516 6 BIPDEJ02 -740.71455142 -740.66115736 -740.71424148 -740.71455142 -740.69809104 -740.71424148 -740.71455142 7 BODVEV -1381.5971795 -1381.4105359 -1381.5888302 -1381.5904188 -1381.5070397 -1381.5894950 -1381.5900771 8 BOFWIC -929.40988839 -929.32663954 -929.41325617 -929.40986145 -929.36212185 -929.41325617 -929.40986145 9 CBUMUR10 -1078.0560534 -1077.4642900 -1078.0531832 -1078.0562124 -1078.0480033 -1078.0531832 -1078.0562124 10 CEKJIL -981.42203528 -981.07746641 -981.43198537 -981.43033171 -981.36109199 -981.43198537 -981.43033171 11 CONBAI -1178.0731317 -1177.5180057 -1178.0758198 -1178.0726127 -1178.0707227 -1178.0758198 -1178.0726127 12 DOLSEC -984.25942265 -984.16277961 -984.25842988 -984.25855660 -984.19859572 -984.25842988 -984.25855660 13 EJUKOJ -1305.9577722 -1305.8481110 -1305.9525952 -1305.9563009 -1305.8778903 -1305.9549416 -1305.9563009 14 ESAMIU -1400.1903220 -1399.9892466 -1400.2177878 -1400.1960156 -1400.0385407 -1400.2181246 -1400.1963541 15 ESILUN -1053.2680929 -1052.9051073 -1053.2677726 -1053.2750727 -1053.1744890 -1053.2677726 -1053.2750727 16 EVUJOU -1246.0754951 -1245.9109956 -1246.0933070 -1246.0699076 -1246.0054435 -1246.0933070 -1246.0699076 17 FDMUPD10 -1178.1191392 -1177.5657227 -1178.1148824 -1178.1182177 -1178.1069976 -1178.1148824 -1178.1182177 18 FDOURD01 -929.24988139 -929.17043681 -929.24862200 -929.25177655 -929.20690775 -929.24862200 -929.25177655 19 FEQVAY -1650.9726322 -1650.8699480 -1650.9751842 -1650.9736170 -1650.8699480 -1650.9751842 -1650.9736170 20 GIDKOT -886.71887543 -886.64860774 -886.72262012 -886.72042580 -886.64860774 -886.72262012 -886.72042580 21 GIDKUZ -1405.7920700 -1405.7109331 -1405.8072363 -1405.7960184 -1405.7109331 -1405.8072363 -1405.7960184 22 GOGXIJ -612.71320986 -612.17626862 -612.71400203 -612.71388483 -612.66700709 -612.71400203 -612.71388483 23 HEYGAT -1158.6960462 -1158.5815113 -1158.7020248 -1158.6984733 -1158.5815113 -1158.7033697 -1158.6984733 24 HIQRAA -1028.1226065 -1028.0398666 -1028.1320039 -1028.1260142 -1028.0782011 -1028.1320039 -1028.1260142 25 IDUFAO -1133.4189206 -1133.3603160 -1133.4281007 -1133.4225530 -1133.3603160 -1133.4281007 -1133.4234121 26 IDUFES -1133.4015277 -1133.3359726 -1133.4114855 -1133.4028232 -1133.3359726 -1133.4114855 -1133.4035980 27 IGORIF -853.33127680 -853.29620603 -853.33877598 -853.33261593 -853.31382663 -853.33877598 -853.33261593 28 IJEGEJ -1172.0565029 -1171.9100253 -1172.0509859 -1172.0570608 -1172.0049011 -1172.0509859 -1172.0570608 29 IJEGIN -1172.0599482 -1171.9163665 -1172.0538670 -1172.0603053 -1172.0111654 -1172.0538670 -1172.0603053 30 IVOGAB -1161.3631634 -1161.2918256 -1161.3553264 -1161.3623665 -1161.3016209 -1161.3553264 -1161.3623665 31 JAZBAN -1221.2457283 -1221.4209189 -1221.4864884 -1221.4676870 -1221.4043257 -1221.4864884 -1221.4676870 32 KITSOV -956.52724540 -956.44910901 -956.53214820 -956.52879175 -956.47367201 -956.53214820 -956.52879175 33 KUPYUT -874.98296681 -874.90608716 -875.01484961 -874.98296681 -874.97290454 -875.01484961 -874.98296681 34 LEBFIH -825.62815361 -825.29293250 -825.62670599 -825.63359722 -825.56608856 -825.62670599 -825.63359722 35 LEDRAN -932.40079751 -932.31954997 -932.40776922 -932.39613932 -932.35659526 -932.40776922 -932.39613932 36 LEDRER -932.49966720 -932.42603370 -932.51104704 -932.50081057 -932.46168277 -932.51104704 -932.50081057 37 LEDRIV -932.47285182 -932.39341920 -932.47908901 -932.47232135 -932.42955165 -932.47908901 -932.47232135 38 LIQFUM -995.61517106 -995.54724919 -995.62088872 -995.61441282 -995.56996889 -995.62088872 -995.61441282 39 MEWDUN -1136.0736558 -1135.8646566 -1136.0797703 -1136.0765394 -1135.9650532 -1136.0797703 -1136.0765394 40 MOGQOO -1077.5694925 -1077.4424872 -1077.5722940 -1077.5698118 -1077.4711517 -1077.5722940 -1077.5698118 41 NITPEL -979.45394029 -979.38553254 -979.45562309 -979.45071499 -979.38553254 -979.45562309 -979.45071499 42 NOTGAE -903.42224811 -903.31812147 -903.44546243 -903.42094842 -903.37709534 -903.44546243 -903.42094842 43 ODETAS -1483.1641611 -1483.0670241 -1483.1711346 -1483.1670762 -1483.0670241 -1483.1711346 -1483.1670762 44 ODETAS01 -1483.1163074 -1483.0181369 -1483.1230723 -1483.1197576 -1483.0181369 -1483.1230723 -1483.1197576 45 OJOZIW -1806.8834224 -1806.7465797 -1806.8843634 -1806.8826792 -1806.7465797 -1806.8843634 -1806.8826792 46 OMIDUJ -1325.1239619 -1324.9803181 -1325.1220276 -1325.1236837 -1325.0094137 -1325.1224245 -1325.1236837 47 PEJLAR -814.42093511 -814.42033099 -814.42093511 -814.42093511 -814.42033099 -814.42093511 -814.42093511 48 QEDSAT -2181.0995654 -2180.9690443 -2181.0762519 -2181.0762422 -2180.9690443 -2181.0762519 -2181.0762422 49 QONDEC -1535.2919400 -1535.2043762 -1535.2889507 -1535.2904937 -1535.2239826 -1535.2889507 -1535.2904937 50 REFLUJ -876.65112207 -876.52176144 -876.64649268 -876.65190102 -876.55998538 -876.64986638 -876.65273015 51 SIKWUE -953.36011857 -953.26871270 -953.36048589 -953.35390996 -953.30674595 -953.36048589 -953.35390996 52 SIKXAL -933.46661595 -933.37412416 -933.46720703 -933.46112792 -933.41144905 -933.46720703 -933.46112792 53 SIZMOD -688.49512024 -688.37627667 -688.49675913 -688.49802271 -688.40853817 -688.49835939 -688.49802271 54 SODDIY -1007.3363466 -1007.2487183 -1007.3397170 -1007.3419758 -1007.2487183 -1007.3399168 -1007.3419758 55 SOMVUL -834.63865379 -834.55899361 -834.64391034 -834.64169825 -834.59554658 -834.64391034 -834.64169825 56 SUKKUE -946.24809521 -946.16400656 -946.24880056 -946.24754302 -946.20158963 -946.24880056 -946.24754302 57 SUZLOO -1113.5451765 -1113.4085340 -1113.5620850 -1113.5423618 -1113.4667624 -1113.5620850 -1113.5423618 58 TAXYIA -1076.9263122 -1076.7956187 -1076.9314636 -1076.9292815 -1076.8347517 -1076.9314636 -1076.9292815 59 TAXYOG -1077.2608089 -1077.1216875 -1077.2708038 -1077.2684100 -1077.1618101 -1077.2708038 -1077.2684100 60 TEKTOS -992.33604936 -992.24627479 -992.34376291 -992.32998285 -992.28309484 -992.34376291 -992.32998285 61 TUWWUD -671.58734840 -671.56799043 -671.58734840 -671.58734840 -671.57300107 -671.58734840 -671.58734840 62 UDUFEE -1084.7450735 -1084.6567256 -1084.7542375 -1084.7519305 -1084.6567256 -1084.7542375 -1084.7519305 63 VADSIC -821.58482812 -821.41843659 -821.58143546 -821.58774271 -821.51287106 -821.58637605 -821.58774271 64 VUXFEZ -962.22072776 -962.13754961 -962.22675510 -962.22003911 -962.13754961 -962.22675510 -962.22003911 65 WALSOR -891.20297053 -891.18125350 -891.20325362 -891.20266679 -891.18935116 -891.20325362 -891.20266679 66 WEJVOW -1144.1744099 -1144.0436785 -1144.1816190 -1144.1760506 -1144.1061684 -1144.1816190 -1144.1760506 67 WINXIA -739.47180321 -739.29622507 -739.47124346 -739.47124346 -739.46402553 -739.47124346 -739.47124346 68 WOLGAF -743.79982591 -743.72141303 -743.81775568 -743.80981604 -743.77109413 -743.81775568 -743.80981604 69 XASWET -1114.5995223 -1114.4363673 -1114.6050636 -1114.5983791 -1114.5369576 -1114.6050636 -1114.5983791 70 XAXRET -896.74275774 -896.72902420 -896.74305348 -896.74263777 -896.72902420 -896.74305348 -896.74263777 71 XEXXIH -739.52311707 -739.44229413 -739.52354151 -739.52311707 -739.51952711 -739.52354151 -739.52311707 72 XEXXUT -856.54130050 -856.52014474 -856.53888577 -856.53929518 -856.52014474 -856.53888577 -856.54089147 73 XEXYAA -1051.5341644 -1051.5241738 -1051.5416255 -1051.5331143 -1051.5241738 -1051.5416255 -1051.5331143 74 XEXYEE -856.53534574 -856.51782320 -856.53313085 -856.53492122 -856.51782320 -856.53390644 -856.53492122 75 XIYWUX -892.01523827 -891.89844125 -892.01851605 -892.01511440 -891.93891177 -892.01851605 -892.01511440 76 YUNJUM -1188.5223677 -1188.2045140 -1188.5282168 -1188.5300852 -1188.4562782 -1188.5282168 -1188.5300852 77 ZEBZIP -1036.5268673 -1036.4519310 -1036.5301818 -1036.5293749 -1036.4756067 -1036.5322586 -1036.5293749 78 ZECJIA -776.75400296 -776.63159054 -776.75322904 -776.76080467 -776.63159054 -776.75576469 -776.76080467 79 ZECJOG -889.12708435 -889.00318076 -889.13754611 -889.12615333 -889.04227629 -889.13754611 -889.12615333 80 ZOVGAS -892.84768785 -892.76369983 -892.84903934 -892.85064288 -892.76369983 -892.84903934 -892.85064288 81 AXUCAX -729.84252267 -728.66671630 -729.84107685 -729.84255113 -729.82926750 -729.84107685 -729.84255113 82 BERWOL -1208.2971345 -1207.0097759 -1208.3196139 -1208.3114507 -1208.2264592 -1208.3196139 -1208.3114507 83 BERWUR -1264.3494648 -1264.1936343 -1264.3568971 -1264.3539670 -1264.1936343 -1264.3614094 -1264.3539670 84 IYEYEQ -1109.4736117 -1109.3719835 -1109.4812865 -1109.4707600 -1109.4028928 -1109.4812865 -1109.4707600 85 IYIXOD -611.76117462 -611.74477816 -611.76117462 -611.76117462 -611.74848937 -611.76117462 -611.76117462 86 MAJVOJ -945.25751162 -945.17669147 -945.26407864 -945.26036030 -945.21228272 -945.26407864 -945.26036030 87 OCAQOZ -803.52550172 -803.09039915 -803.52999266 -803.52550172 -803.48054183 -803.52999266 -803.52550172 88 PAJBEI -858.53861084 -858.22052789 -858.54412755 -858.53799510 -858.48936453 -858.54412755 -858.53799510 89 SABKEM -693.22532773 -693.16594607 -693.22486788 -693.22317667 -693.16594607 -693.22689296 -693.22317667 90 GAGGEB -1260.5579010 -1260.4950508 -1260.5725637 -1260.5616504 -1260.5246798 -1260.5725637 -1260.5616504 91 HALRES -917.52719460 -917.43577423 -917.52858112 -917.52539392 -917.46008711 -917.52858112 -917.52539392 92 QAKBEK -1246.3738110 -1246.1749421 -1246.3807769 -1246.3736464 -1246.2251375 -1246.3807769 -1246.3736464 93 NAHRUK -1053.8199083 -1053.7427349 -1053.8307081 -1053.8215640 -1053.7665645 -1053.8307081 -1053.8215640 94 NAHSAR -1092.8141779 -1092.7353716 -1092.8263504 -1092.8236928 -1092.7563008 -1092.8263504 -1092.8236928 95 YAKZIU -1326.4078798 -1326.3259377 -1326.4279902 -1326.4053322 -1326.3259377 -1326.4279902 -1326.4053322 96 YASXEW -965.29729850 -964.85322939 -965.30653183 -965.29732275 -965.26041489 -965.30653183 -965.29732275