Accuracy

7b ADOH CB7    119 7b ADOH CB7

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    #  Species Formula
   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 CB7C60H72N30O14Fe
   119 7b ADOH CB7 C52H58N28O15
   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
   129 10 Chloromethane dimerC2H6Cl2


ΔHf: -22.6 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
7b ADOH CB7
 H=-22.6+"7b ADOH CB7 separated.mop" HR=S12L HWT=5
  O    -4.36340000 +0   0.05030000 +0  -3.08158000 +0
  O    -2.70550000 +1   3.40740000 +0  -3.08861000 +0
  O     1.11511000 +0   4.27180000 +1  -3.05449000 +0
  O     4.09730000 +0   2.00850000 +0  -3.10622000 +0
  O     3.68074000 +0  -1.73800000 +0  -2.98774000 +0
  O     0.87834000 +0  -4.30100000 +0  -3.15838000 +0
  O    -2.77350000 +0  -3.38600000 +0  -3.10120000 +0
  O    -4.37360000 +0   0.01490000 +0   3.14581000 +0
  O    -2.71540000 +0   3.45550000 +0   3.17825000 +0
  O     0.91992000 +0   4.18000000 +0   3.19680000 +0
  O     3.91588000 +0   1.71040000 +0   3.15294000 +0
  O     4.04804000 +0  -1.99600000 +0   3.17237000 +0
  O     0.95277000 +0  -4.19800000 +0   3.10643000 +0
  O    -2.75540000 +0  -3.32800000 +0   3.12378000 +0
  N    -5.15830000 +0  -1.06500000 +0  -1.19855000 +0
  N    -5.14710000 +0   1.17200000 +0  -1.19695000 +0
  N    -4.07590000 +0   3.36380000 +0  -1.20691000 +0
  N    -2.24930000 +0   4.65530000 +0  -1.17435000 +0
  N     0.12873000 +0   5.15560000 +0  -1.13620000 +0
  N     2.33657000 +0   4.77980000 +0  -1.13783000 +0
  N     4.25629000 +0   3.27110000 +0  -1.15435000 +0
  N     5.14965000 +0   1.22180000 +0  -1.18354000 +0
  N     5.06636000 +0  -1.21300000 +0  -1.19463000 +0
  N     4.03059000 +0  -3.19800000 +0  -1.20952000 +0
  N     2.15060000 +0  -4.75000000 +0  -1.26101000 +0
  N    -0.02880000 +0  -5.24400000 +0  -1.23129000 +0
  N    -2.40410000 +0  -4.70300000 +0  -1.21749000 +0
  N    -4.12110000 +0  -3.27000000 +0  -1.20459000 +0
  N    -5.19690000 +0  -1.08000000 +0   1.26340000 +0
  N    -5.13520000 +0   1.15400000 +0   1.26312000 +0
  N    -4.02410000 +0   3.31920000 +0   1.25569000 +0
  N    -2.30210000 +0   4.74740000 +0   1.28575000 +0
  N     0.08073000 +0   5.28060000 +0   1.32437000 +0
  N     2.22024000 +0   4.62910000 +0   1.31582000 +0
  N     4.11672000 +0   3.11070000 +0   1.30209000 +0
  N     5.16820000 +0   1.13610000 +0   1.27689000 +0
  N     5.18054000 +0  -1.30100000 +0   1.25937000 +0
  N     4.16826000 +0  -3.29300000 +0   1.24236000 +0
  N     2.18787000 +0  -4.71300000 +0   1.19928000 +0
  N     0.00267000 +0  -5.20200000 +0   1.23178000 +0
  N    -2.37000000 +0  -4.64400000 +0   1.24143000 +0
  N    -4.14650000 +0  -3.28400000 +0   1.25687000 +0
  C    -5.85400000 +0  -0.72800000 +0   0.02458170 +0
  C    -5.82940000 +0   0.83800000 +0   0.03368050 +0
  C    -3.05530000 +0  -3.73200000 +0  -1.97231000 +0
  C    -1.34120000 +0  -5.50300000 +0  -1.78256000 +0
  C    -4.19890000 +0   4.08530000 +0   0.03814650 +0
  C    -2.95620000 +0   5.03750000 +0   0.03068060 +0
  C     0.98234000 +0  -4.70100000 +0  -2.01708000 +0
  C     3.41837000 +0  -4.35900000 +0  -1.82713000 +0
  C     0.58617000 +0   5.80420000 +0   0.07744980 +0
  C     2.10828000 +0   5.44470000 +0   0.12255700 +0
  C     4.18960000 +0  -2.01200000 +0  -1.91503000 +0
  C     5.62973000 +0  -0.00600000 +0  -1.76752000 +0
  C     4.94327000 +0   3.18430000 +0   0.11357900 +0
  C     5.62670000 +0   1.77600000 +0   0.06503120 +0
  C     4.44111000 +0   2.14520000 +0  -1.95151000 +0
  C     5.57938000 +0  -1.86700000 +0  -0.00910631 +0
  C     4.86234000 +0  -3.26000000 +0  -0.02456660 +0
  C    -5.11950000 +0  -2.39100000 +0  -1.77373000 +0
  C    -4.81800000 +0   0.05240000 +0  -1.95620000 +0
  C     1.99094000 +0  -5.47100000 +0  -0.01790190 +0
  C     0.46301000 +0  -5.81300000 +0   0.00453900 +0
  C    -5.09340000 +0   2.50240000 +0  -1.76520000 +0
  C    -2.96850000 +0   3.75370000 +0  -1.95586000 +0
  C    -3.07560000 +0  -4.99800000 +0   0.02775850 +0
  C    -4.29870000 +0  -4.01900000 +0   0.02164310 +0
  C    -1.15920000 +0   5.41670000 +0  -1.74230000 +0
  C     1.18308000 +0   4.67070000 +0  -1.91127000 +0
  C    -5.15410000 +0  -2.41300000 +0   1.82150000 +0
  C    -4.83020000 +0   0.02750000 +0   2.02030000 +0
  C     3.64168000 +0   4.47080000 +0  -1.68055000 +0
  C    -3.04630000 +0  -3.69400000 +0   2.00334000 +0
  C    -1.30080000 +0  -5.43000000 +0   1.81625000 +0
  C    -5.05120000 +0   2.47960000 +0   1.83286000 +0
  C    -2.97170000 +0   3.78830000 +0   2.03896000 +0
  C     1.03353000 +0  -4.63600000 +0   1.97722000 +0
  C     3.48798000 +0  -4.45000000 +0   1.77911000 +0
  C    -1.23710000 +0   5.54200000 +0   1.85801000 +0
  C     1.05238000 +0   4.62680000 +0   2.07567000 +0
  C     4.40693000 +0  -2.16700000 +0   2.02553000 +0
  C     5.72172000 +0  -0.08300000 +0   1.82175000 +0
  C     3.48292000 +0   4.25780000 +0   1.91326000 +0
  C     4.33538000 +0   1.95060000 +0   2.03875000 +0
  H    -6.87090000 +0  -1.15000000 +0   0.00600886 +0
  H     5.47227000 +0  -0.09700000 +0   2.88659000 +0
  H     3.27372000 +0   3.98900000 +0   2.95271000 +0
  H     4.17236000 +0   5.11600000 +0   1.86723000 +0
  H     6.81235000 +0  -0.07200000 +0   1.67859000 +0
  H     4.12441000 +0  -5.33700000 +0   1.64363000 +0
  H    -1.47130000 +0   6.60700000 +0   1.71583000 +0
  H    -1.19980000 +0   5.29340000 +0   2.92222000 +0
  H     3.32795000 +0  -4.24900000 +0   2.84238000 +0
  H    -1.55120000 +0  -6.49800000 +0   1.72367000 +0
  H    -6.02700000 +0   2.97810000 +0   1.72523000 +0
  H    -4.79760000 +0   2.35400000 +0   2.88937000 +0
  H    -1.22810000 +0  -5.14200000 +0   2.86871000 +0
  H     3.50513000 +0   4.30490000 +0  -2.75298000 +0
  H    -4.91230000 +0  -2.30000000 +0   2.88197000 +0
  H    -6.14020000 +0  -2.88500000 +0   1.69654000 +0
  H     4.31124000 +0   5.32480000 +0  -1.50173000 +0
  H    -5.27170000 +0  -4.53400000 +0   0.00908512 +0
  H    -1.38750000 +0   6.49150000 +0  -1.65887000 +0
  H    -3.36480000 +0  -6.06000000 +0   0.05714500 +0
  H    -1.07970000 +0   5.12220000 +0  -2.79279000 +0
  H     0.25830000 +0  -6.89500000 +0   0.02560760 +0
  H    -6.07570000 +0   2.98200000 +0  -1.64186000 +0
  H     2.63866000 +0  -6.36100000 +0  -0.01167090 +0
  H    -4.85310000 +0   2.38160000 +0  -2.82533000 +0
  H     5.55660000 +0  -4.11100000 +0  -0.10077000 +0
  H    -6.11090000 +0  -2.85700000 +0  -1.66642000 +0
  H     6.67618000 +0  -1.93700000 +0  -0.06603250 +0
  H    -4.86340000 +0  -2.26900000 +0  -2.83013000 +0
  H     6.72694000 +0   1.82410000 +0   0.06153850 +0
  H     5.33578000 +0   0.01820000 +0  -2.82074000 +0
  H     5.66067000 +0   4.01440000 +0   0.20887500 +0
  H     6.72502000 +0  -0.05800000 +0  -1.67303000 +0
  H     2.76367000 +0   6.32580000 +0   0.20719400 +0
  H     4.12516000 +0  -5.20000000 +0  -1.76104000 +0
  H     0.39349000 +0   6.88700000 +0   0.02040870 +0
  H     3.22258000 +0  -4.10200000 +0  -2.87214000 +0
  H    -3.22360000 +0   6.10500000 +0  -0.01406090 +0
  H    -1.28840000 +0  -5.25200000 +0  -2.84583000 +0
  H    -5.16060000 +0   4.62120000 +0   0.06834730 +0
  H    -1.58470000 +0  -6.56800000 +0  -1.64659000 +0
  H    -6.83260000 +0   1.29140000 +0   0.04146380 +0
  C    -1.64790000 +0  -0.68100000 +0   0.33759600 +0
  C    -1.38600000 +0   0.76950000 +0  -0.10281400 +0
  C    -0.44550000 +0   1.44560000 +0   0.90917300 +0
  C     0.88562000 +0   0.67580000 +0   0.96805800 +0
  C     0.62312000 +0  -0.77800000 +0   1.39727000 +0
  C    -0.31710000 +0  -1.45100000 +0   0.38284900 +0
  C    -0.73330000 +0   0.77680000 +0  -1.49631000 +0
  C     1.53190000 +0   0.68440000 +0  -0.43005400 +0
  C     0.33124000 +0  -1.43400000 +0  -1.01334000 +0
  C     0.59550000 +0   0.01460000 +0  -1.45269000 +0
  O     1.13211000 +0   0.07590000 +0  -2.77929000 +0
  H    -2.11400000 +0  -0.69600000 +0   1.33052000 +0
  H    -2.33870000 +0  -1.16400000 +0  -0.36405800 +0
  H    -2.33700000 +0   1.31460000 +0  -0.14242000 +0
  H    -0.26120000 +0   2.48250000 +0   0.59830600 +0
  H    -0.90500000 +0   1.47650000 +0   1.90418000 +0
  H     1.55134000 +0   1.15400000 +0   1.69545000 +0
  H     1.57156000 +0  -1.32700000 +0   1.45305000 +0
  H     0.17924000 +0  -0.80500000 +0   2.39911000 +0
  H    -0.50610000 +0  -2.48700000 +0   0.68620100 +0
  H    -1.38730000 +0   0.30830000 +0  -2.24056000 +0
  H    -0.53960000 +0   1.80140000 +0  -1.83438000 +0
  H     2.49063000 +0   0.14660000 +0  -0.40648600 +0
  H     1.73430000 +0   1.71100000 +0  -0.75806200 +0
  H     1.28386000 +0  -1.98100000 +0  -0.98814900 +0
  H    -0.31140000 +0  -1.91600000 +0  -1.75929000 +0
  H     1.92221000 +0  -0.49200000 +0  -2.83370000 +0