PM7 Accuracy

perfluoro cis decalin   1660 Perfluoro cis decalin

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    #  Species Formula
  1650 DecafluorocyclohexeneC6F10
  1651 UndecafluoropiperidineC5NF11
  1652 Tetrakis(difluoroamine)-N-1,1-trifluorodimethylamineC2N5F11
  1653 DodecafluorocyclohexaneC6F12
  1654 Bis-(n-perfluoropropyl ether)C6OF14
  1655 PerfluorotriethylamineC6NF15
  1656 PerfluoroheptaneC7F16
  1657 cis-Perfluorobicyclo[4,3,0]nonaneC9F16
  1658 trans-Perfluorobicyclo[4,3,0]nonaneC9F16
  1659 Perfluoro 3-ethyl 2,4 dimethyl pent-2-enC9F18
  1660 Perfluoro cis decalin C10F18
  1661 Perfluoro-di(n-butyl) etherC8OF18
  1662 Perfluoro-2,7-dimethyloctaneC10F22
  1663 PerfluorotributylamineC12NF27
  1664 Neon, atomNe
  1665 Neon fluoride anion (Geo)FNe
  1666 Sodium, cationNa
  1667 Sodium, 2P(u) - 3s(0)3p(1)Na
  1668 Sodium, atomNa
  1669 Sodium, anionNa
  1670 Sodium hydride (Geo)HNa


DHf: -866.2 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
Perfluoro cis decalin
 H=-866.18 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.56503372  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.56520560  1  112.1654450  1    0.0000000  0     2     1     0
  C     1.56771366  1  112.4586105  1  -22.5540418  1     3     2     1
  C     1.55951157  1  112.1662743  1  -35.3157344  1     4     3     2
  C     1.56135839  1  112.9049942  1   59.3337377  1     1     2     3
  C     1.55992101  1  111.1916828  1 -160.1232437  1     6     1     2
  C     1.56793333  1  112.0939690  1 -171.2544506  1     7     6     1
  C     1.56537941  1  112.3560995  1  -35.2679397  1     8     7     6
  C     1.56179210  1  111.2048960  1 -171.5025080  1     5     4     3
  F     1.33398985  1  109.0465658  1  -64.0829223  1     1     2     3
  F     1.33185198  1  109.9285058  1 -177.8259332  1     1     2     3
  F     1.33342904  1  109.4165049  1  -62.9489179  1     2     1     6
  F     1.33102541  1  110.1276776  1 -177.2519588  1     2     1     6
  F     1.33233285  1  110.0470607  1 -145.1568873  1     3     2     1
  F     1.33201242  1  110.0847855  1  100.2158307  1     3     2     1
  F     1.33145658  1  109.8937718  1 -158.3022688  1     4     3     2
  F     1.33348362  1  109.5565196  1   87.4963941  1     4     3     2
  F     1.34554019  1  106.6857357  1  -55.6237970  1     5     4     3
  F     1.34545413  1  106.6202763  1   83.9268138  1     6     1     2
  F     1.33333161  1  110.3459213  1   66.2494332  1     7     6     1
  F     1.33152711  1  110.2037917  1  -48.5498722  1     7     6     1
  F     1.33188332  1  109.8631983  1 -158.2225470  1     8     7     6
  F     1.33228428  1  109.6850596  1   87.4770054  1     8     7     6
  F     1.33093738  1  110.4582193  1 -146.2481313  1     9     8     7
  F     1.33336242  1  109.9863309  1   98.9375713  1     9     8     7
  F     1.33166733  1  109.7486121  1   76.4336755  1    10     5     4
  F     1.33390232  1  110.6897402  1  -38.1314860  1    10     5     4