Accuracy

20 Bromobenzenezene - acetone    139 20 Bromobenzenezene - acetone

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    #  Species Formula
   129 10 Chloromethane dimerC2H6Cl2
   130 11 Trifluorobenzene - benzeneC12H9F3
   131 12 Hexafluorobenzene - benzeneC12H6F6
   132 13 Chloromethane - formaldehydeC2H5OCl
   133 14 Bromomethane - formaldehydeC2H5OBr
   134 15 Iodomethane - formaldehydeC2H5OI
   135 16 Trifluorochloromethane - formaldehydeC2H2OF3Cl
   136 17 Trifluorobromomethane - formaldehydeC2H2OF3Br
   137 18 Trifluoroiodomethane - formaldehydeC2H2OF3I
   138 19 Chlorobenzenezene - acetoneC9H11OCl
   139 20 Bromobenzenezene - acetone C9H11OBr
   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 - benzeneC7H6F3I


ΔHf: -2.2 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 0SCF HTML
20 Bromobenzenezene - acetone
 H=-2.216+"20 Bromobenzenezene - acetone separated.mop" HR=CCSDT HWT=5
  C     1.21711980 +0   0.00008635 +0  -0.73729253 +0
  C     2.23268786 +1   0.00017472 +0   0.21649998 +0
  C     1.92521009 +0   0.00013011 +1   1.57549945 +0
  C     0.59251213 +0   0.00017813 +0   1.98195786 +0
  C    -0.43304919 +0   0.00007025 +0   1.03876679 +0
  H     1.44830201 +0  -0.00002032 +0  -1.79278536 +0
  H     3.26463343 +0   0.00010243 +0  -0.10705228 +0
  H     2.71709397 +0  -0.00002315 +0   2.31123906 +0
  H     0.34570750 +0   0.00010951 +0   3.03493333 +0
  H    -1.46850146 +0  -0.00009321 +0   1.34757497 +0
  C    -0.11108173 +0  -0.00010874 +0  -0.31681084 +0
 Br    -1.49375597 +0  -0.00174776 +0  -1.60646280 +0
  O    -3.78503761 +0   0.00086698 +0  -3.64161958 +0
  C    -4.94250464 +0   0.03047274 +0  -3.26252622 +0
  C    -5.26827852 +0   0.03076318 +0  -1.78486035 +0
  C    -6.07481379 +0   0.06757040 +0  -4.26610213 +0
  H    -5.94942571 +0   0.94411522 +0  -4.89933201 +0
  H    -5.99800409 +0  -0.80730129 +0  -4.90932577 +0
  H    -7.05630113 +0   0.09212845 +0  -3.80351195 +0
  H    -6.33437366 +0   0.05888029 +0  -1.58305598 +0
  H    -4.83429287 +0  -0.85895629 +0  -1.33161310 +0
  H    -4.78613140 +0   0.88988184 +0  -1.32137500 +0