Accuracy

30 Trifluoroiodomethane - benzene    149 30 Trifluoroiodomethane - benzene

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    #  Species Formula
   139 20 Bromobenzenezene - acetoneC9H11OBr
   140 21 Iodobenzenezene - acetoneC9H11OI
   141 22 Chlorobenzenezene - trimethylamineC9H14NCl
   142 23 Bromobenzenezene - trimethylamineC9H14NBr
   143 24 Iodobenzenezene - trimethylamineC9H14NI
   144 25 Bromobenzenezene - methanethiolC7H9SBr
   145 26 Iodobenzenezene - methanethiolC7H9SI
   146 27 Bromomethane - benzeneC7H9Br
   147 28 Iodomethane - benzeneC7H9I
   148 29 Trifluorobromomethane - benzeneC7H6F3Br
   149 30 Trifluoroiodomethane - benzene C7H6F3I
   150 31 Trifluoromethanol - waterCH3O2F3
   151 32 Trichloromethanol - waterCH3O2Cl3
   152 33 HF - methanolCH5OF
   153 34 HCl - methanolCH5OCl
   154 35 HBr - methanolCH5OBr
   155 36 HI - methanolCH5OI
   156 37 HF - methylamineCH6NF
   157 38 HCl - methylamineCH6NCl
   158 39 methanol - fluoromethaneC2H7OF
   159 40 methanol - chloromethaneC2H7OCl


ΔHf: -4.5 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 0SCF HTML PULAY
30 Trifluoroiodomethane - benzene
 H=-4.481+"30 Trifluoroiodomethane - benzene separated.mop" HR=CCSDT HWT=5
  H    -0.03476880 +0   0.29458521 +0   0.05718756 +0
  C    -0.01701432 +1   0.26196041 +0   1.14105026 +0
  C     1.20124099 +0   0.28582411 +1   1.82004202 +0
  C     1.22305120 +0   0.24920622 +0   3.21325633 +0
  C     0.02794989 +0   0.18885861 +0   3.92796426 +0
  C    -1.18966293 +0   0.16464224 +0   3.25036166 +0
  C    -1.21292475 +0   0.20126499 +0   1.85690601 +0
  H     2.13070718 +0   0.33262652 +0   1.26378078 +0
  H     2.16994732 +0   0.26627359 +0   3.74073960 +0
  H     0.04557068 +0   0.15881460 +0   5.01148282 +0
  H    -2.11896210 +0   0.11621280 +0   3.80647032 +0
  H    -2.16001859 +0   0.18369422 +0   1.32937888 +0
  I     0.00341438 +0  -3.21565582 +0   1.72846281 +0
  C     0.10616725 +0  -5.33339695 +0   1.85072329 +0
  F     0.13527758 +0  -5.87710097 +0   0.63607454 +0
  F     1.20221888 +0  -5.71699685 +0   2.50157726 +0
  F    -0.95009654 +0  -5.82192432 +0   2.49689213 +0