Accuracy

7a FECP CB7    118 7a FECP CB7

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    #  Species Formula
   108 2a TCNA tweezerC54H34N4
   109 2b DCB tweezerC50H34N2
   110 3a TNF pincerC55H47N5O19
   111 3b NDB pincerC48H44N5O15Cl
   112 4a C60 catcherC120H28
   113 4b C70 catcherC130H28
   114 5a GLH mcyleC62H68N8O6
   115 5b BQ mcyleC64H66N6O6
   116 6a BuNH4 CB6C40H48N25O12
   117 6b PrNH4 CB6C39H46N25O12
   118 7a FECP CB7 C60H72N30O14Fe
   119 7b ADOH CB7C52H58N28O15
   120 01 Methane - F2CH4F2
   121 02 Methane - Cl2CH4Cl2
   122 03 Methane - Br2CH4Br2
   123 04 Methane - I2CH4I2
   124 05 Fluoromethane - methaneC2H7F
   125 06 Chloromethane - methaneC2H7Cl
   126 07 Trifluoromethane - methaneC2H5F3
   127 08 Trichloromethane - methaneC2H5Cl3
   128 09 Fluoromethane dimerC2H6F2


ΔHf: -131.5 kcal/mol,     REF: T. Risthaus and S. Grimme, Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes. JCTC, 9, 1580 (2013)
  
 0SCF HTML CHARGE=2
7a FECP CB7
 H=-131.5+"7a FECP CB7 separated.mop" HR=S12L HWT=5
  O    -3.02480000 +0  -2.86100000 +0  -2.95243000 +0
  O    -4.10400000 +1   0.73070000 +0  -3.19006000 +0
  O    -1.90220000 +0   3.71750000 +1  -3.19650000 +0
  O     1.72568000 +0   3.96620000 +0  -3.22664000 +0
  O     3.87769000 +0   0.98550000 +0  -2.98313000 +0
  O     3.32254000 +0  -2.64100000 +0  -2.90835000 +0
  O     0.20832000 +0  -4.35700000 +0  -2.85758000 +0
  O    -3.20500000 +0  -2.51200000 +0   3.08167000 +0
  O    -4.20430000 +0   0.90860000 +0   2.93642000 +0
  O    -2.05300000 +0   3.74020000 +0   2.88022000 +0
  O     1.61113000 +0   3.75150000 +0   2.86978000 +0
  O     4.25477000 +0   1.17870000 +0   3.10398000 +0
  O     3.47616000 +0  -2.36700000 +0   3.16192000 +0
  O     0.19402000 +0  -4.10000000 +0   3.26781000 +0
  N    -3.14430000 +0  -4.27800000 +0  -1.11246000 +0
  N    -4.47980000 +0  -2.48500000 +0  -1.17181000 +0
  N    -5.18960000 +0  -0.15900000 +0  -1.33517000 +0
  N    -4.81970000 +0   2.04250000 +0  -1.40390000 +0
  N    -3.34580000 +0   3.99090000 +0  -1.38835000 +0
  N    -1.39910000 +0   5.09800000 +0  -1.38819000 +0
  N     1.04766000 +0   5.22040000 +0  -1.38458000 +0
  N     3.05377000 +0   4.23490000 +0  -1.33373000 +0
  N     4.63235000 +0   2.37640000 +0  -1.27678000 +0
  N     5.13720000 +0   0.20110000 +0  -1.18850000 +0
  N     4.76636000 +0  -2.20000000 +0  -1.13733000 +0
  N     3.52318000 +0  -4.04800000 +0  -1.06547000 +0
  N     1.34496000 +0  -5.13700000 +0  -0.98142000 +0
  N    -0.88860000 +0  -5.20700000 +0  -0.98962700 +0
  N    -3.09050000 +0  -4.04100000 +0   1.32758000 +0
  N    -4.66590000 +0  -2.45500000 +0   1.27291000 +0
  N    -5.25310000 +0  -0.08900000 +0   1.11427000 +0
  N    -4.85530000 +0   2.10890000 +0   1.05083000 +0
  N    -3.45790000 +0   4.10490000 +0   1.06091000 +0
  N    -1.44530000 +0   5.06220000 +0   1.06421000 +0
  N     0.98518000 +0   5.08090000 +0   1.06357000 +0
  N     3.05918000 +0   4.25070000 +0   1.11770000 +0
  N     4.66382000 +0   2.41530000 +0   1.17413000 +0
  N     5.35571000 +0   0.29070000 +0   1.25339000 +0
  N     4.86889000 +0  -2.10900000 +0   1.31198000 +0
  N     3.48773000 +0  -3.87100000 +0   1.38227000 +0
  N     1.34325000 +0  -5.03700000 +0   1.47229000 +0
  N    -0.89070000 +0  -5.08200000 +0   1.45864000 +0
  C    -3.86480000 +0  -4.36100000 +0   0.13744300 +0
  C    -4.88390000 +0  -3.17900000 +0   0.04199210 +0
  C     0.22021000 +0  -4.83700000 +0  -1.73630000 +0
  C     2.67129000 +0  -5.10200000 +0  -1.56551000 +0
  C    -5.84970000 +0   0.32480000 +0  -0.14178100 +0
  C    -5.57970000 +0   1.86610000 +0  -0.18330300 +0
  C     3.80639000 +0  -2.92500000 +0  -1.82406000 +0
  C     5.45063000 +0  -1.09200000 +0  -1.76187000 +0
  C    -3.42790000 +0   4.81860000 +0  -0.20109600 +0
  C    -2.04090000 +0   5.54380000 +0  -0.17125100 +0
  C     4.47205000 +0   1.16760000 +0  -1.93307000 +0
  C     4.24673000 +0   3.63230000 +0  -1.88885000 +0
  C     1.60466000 +0   5.65180000 +0  -0.11976300 +0
  C     3.03443000 +0   5.01600000 +0  -0.11287700 +0
  C     1.91360000 +0   4.41460000 +0  -2.11111000 +0
  C     5.40963000 +0   2.25990000 +0  -0.05939990 +0
  C     5.82743000 +0   0.75240000 +0  -0.03477560 +0
  C    -2.20520000 +0  -5.26900000 +0  -1.59135000 +0
  C    -3.48790000 +0  -3.16800000 +0  -1.86640000 +0
  C     5.18523000 +0  -2.83500000 +0   0.10149700 +0
  C     4.26477000 +0  -4.09800000 +0   0.17983500 +0
  C    -5.31500000 +0  -1.50400000 +0  -1.84637000 +0
  C    -4.63110000 +0   0.85810000 +0  -2.10018000 +0
  C     1.02807000 +0  -5.79000000 +0   0.27521700 +0
  C    -0.53660000 +0  -5.83100000 +0   0.27200300 +0
  C    -4.48440000 +0   3.32560000 +0  -1.98927000 +0
  C    -2.17570000 +0   4.19950000 +0  -2.11514000 +0
  C    -2.22690000 +0  -4.99800000 +0   2.00065000 +0
  C    -3.60220000 +0  -2.94500000 +0   2.01264000 +0
  C    -0.20220000 +0   5.69290000 +0  -1.94931000 +0
  C     0.21635000 +0  -4.66300000 +0   2.18856000 +0
  C     2.67535000 +0  -4.88500000 +0   2.02355000 +0
  C    -5.49430000 +0  -1.36900000 +0   1.74925000 +0
  C    -4.70510000 +0   0.96790000 +0   1.82579000 +0
  C     3.88490000 +0  -2.73000000 +0   2.07669000 +0
  C     5.65040000 +0  -1.00500000 +0   1.83361000 +0
  C    -4.61310000 +0   3.42750000 +0   1.60247000 +0
  C    -2.28760000 +0   4.23600000 +0   1.78974000 +0
  C     4.69842000 +0   1.27750000 +0   1.97518000 +0
  C     4.25680000 +0   3.69460000 +0   1.71497000 +0
  C    -0.23620000 +0   5.59220000 +0   1.65107000 +0
  C     1.85622000 +0   4.29030000 +0   1.80271000 +0
  H    -4.33710000 +0  -5.34700000 +0   0.24364200 +0
  H     4.04578000 +0   3.53200000 +0   2.77483000 +0
  H    -0.23750000 +0   5.29400000 +0   2.70225000 +0
  H    -0.24140000 +0   6.68720000 +0   1.56282000 +0
  H     5.07357000 +0   4.41890000 +0   1.59479000 +0
  H     6.71529000 +0  -1.22600000 +0   1.68686000 +0
  H    -5.50130000 +0   4.05090000 +0   1.43731000 +0
  H    -4.43240000 +0   3.29490000 +0   2.67175000 +0
  H     5.41915000 +0  -0.92700000 +0   2.89875000 +0
  H     3.19626000 +0  -5.85000000 +0   1.96679000 +0
  H    -6.54740000 +0  -1.64300000 +0   1.60840000 +0
  H    -5.27180000 +0  -1.24300000 +0   2.81128000 +0
  H     2.55092000 +0  -4.57900000 +0   3.06547000 +0
  H    -0.18260000 +0   5.42780000 +0  -3.00931000 +0
  H    -2.12760000 +0  -4.66600000 +0   3.03722000 +0
  H    -2.69800000 +0  -5.98900000 +0   1.96035000 +0
  H    -0.25870000 +0   6.78220000 +0  -1.82676000 +0
  H    -0.95140000 +0  -6.84700000 +0   0.32072300 +0
  H    -5.36020000 +0   3.98560000 +0  -1.92484000 +0
  H     1.49571000 +0  -6.78300000 +0   0.31318800 +0
  H    -4.22570000 +0   3.13600000 +0  -3.03400000 +0
  H     4.81825000 +0  -5.04400000 +0   0.25225300 +0
  H    -6.36390000 +0  -1.82400000 +0  -1.77478000 +0
  H     6.25719000 +0  -3.07000000 +0   0.06354780 +0
  H    -4.99690000 +0  -1.47600000 +0  -2.89140000 +0
  H     6.90990000 +0   0.59190000 +0  -0.12816800 +0
  H    -2.62980000 +0  -6.26600000 +0  -1.41904000 +0
  H     6.26053000 +0   2.95410000 +0  -0.08530090 +0
  H    -2.07340000 +0  -5.09000000 +0  -2.66088000 +0
  H     3.84683000 +0   5.75510000 +0  -0.11557100 +0
  H     4.03213000 +0   3.42820000 +0  -2.94072000 +0
  H     1.60780000 +0   6.74810000 +0  -0.05475360 +0
  H     5.08634000 +0   4.33440000 +0  -1.79921000 +0
  H    -2.11500000 +0   6.63930000 +0  -0.15489700 +0
  H     6.53521000 +0  -1.25500000 +0  -1.69917000 +0
  H    -4.28330000 +0   5.50410000 +0  -0.26787500 +0
  H     5.12800000 +0  -1.06800000 +0  -2.80552000 +0
  H    -6.49410000 +0   2.47390000 +0  -0.21039900 +0
  H     2.54099000 +0  -4.92600000 +0  -2.63577000 +0
  H    -6.91650000 +0   0.06350000 +0  -0.15887900 +0
  H     3.16177000 +0  -6.06900000 +0  -1.39209000 +0
  H    -5.93080000 +0  -3.50200000 +0  -0.03386790 +0
 Fe     0.14239000 +0   0.12640000 +0  -0.00099335 +0
  C     1.44463000 +0   0.33960000 +0   1.52635000 +0
  C    -0.06300000 +0  -1.41300000 +0   1.30883000 +0
  C     1.03328000 +0  -1.65600000 +0   0.42893700 +0
  C     1.96325000 +0  -0.57500000 +0   0.56363500 +0
  C     0.18460000 +0  -0.17300000 +0   1.99236000 +0
  C    -1.44440000 +0   0.11840000 +0  -1.27055000 +0
  C    -1.50220000 +0   1.25770000 +0  -0.41412700 +0
  C    -0.30240000 +0   2.01710000 +0  -0.59691400 +0
  C     0.50305000 +0   1.34920000 +0  -1.56606000 +0
  C    -0.19890000 +0   0.16720000 +0  -1.98775000 +0
  C    -0.73100000 +0   0.51250000 +0   2.93928000 +0
  C     0.32228000 +0  -0.85900000 +0  -2.92554000 +0
  N    -0.38500000 +0   0.24700000 +0   4.41782000 +0
  N     0.07893000 +0  -0.50900000 +0  -4.40643000 +0
  C    -0.44960000 +0  -1.22900000 +0   4.70673000 +0
  C     0.99341000 +0   0.76650000 +0   4.73405000 +0
  C    -1.40960000 +0   0.98070000 +0   5.24026000 +0
  C     0.79292000 +0   0.76810000 +0  -4.76600000 +0
  C     0.63124000 +0  -1.64900000 +0  -5.21759000 +0
  C    -1.39630000 +0  -0.35500000 +0  -4.66601000 +0
  H     1.89212000 +0   1.27060000 +0   1.84100000 +0
  H    -0.93870000 +0  -2.03300000 +0   1.43362000 +0
  H     1.13387000 +0  -2.49400000 +0  -0.24417800 +0
  H     2.88006000 +0  -0.45900000 +0   0.00533145 +0
  H    -2.18830000 +0  -0.65900000 +0  -1.35738000 +0
  H    -2.29970000 +0   1.49480000 +0   0.27467500 +0
  H    -0.03960000 +0   2.91980000 +0  -0.06580450 +0
  H     1.48043000 +0   1.64930000 +0  -1.91308000 +0
  H    -1.76350000 +0   0.17870000 +0   2.82466000 +0
  H    -0.69290000 +0   1.59830000 +0   2.83370000 +0
  H     1.40380000 +0  -0.98100000 +0  -2.84073000 +0
  H    -0.15910000 +0  -1.82800000 +0  -2.77953000 +0
  H     0.31356000 +0  -1.73600000 +0   4.11796000 +0
  H    -0.26330000 +0  -1.37200000 +0   5.77225000 +0
  H    -1.43930000 +0  -1.59400000 +0   4.43064000 +0
  H     1.72580000 +0   0.18450000 +0   4.17572000 +0
  H     1.04563000 +0   1.81740000 +0   4.44688000 +0
  H     1.15714000 +0   0.64820000 +0   5.80612000 +0
  H    -2.39590000 +0   0.59400000 +0   4.98221000 +0
  H    -1.18820000 +0   0.81340000 +0   6.29519000 +0
  H    -1.35200000 +0   2.04120000 +0   4.99266000 +0
  H     1.84559000 +0   0.66770000 +0  -4.49907000 +0
  H     0.67714000 +0   0.92440000 +0  -5.83947000 +0
  H     0.33952000 +0   1.59180000 +0  -4.21570000 +0
  H     1.69391000 +0  -1.74700000 +0  -4.99249000 +0
  H     0.10683000 +0  -2.56000000 +0  -4.92766000 +0
  H     0.47462000 +0  -1.42800000 +0  -6.27415000 +0
  H    -1.76990000 +0   0.48610000 +0  -4.08504000 +0
  H    -1.53240000 +0  -0.17000000 +0  -5.73257000 +0
  H    -1.89950000 +0  -1.27300000 +0  -4.36137000 +0