Accuracy

07_adenine_thymine_WC      7 07 Adenine - thymine WC

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    #  Species Formula
   170 imidazolium ... waterC3H7N2O
   171 methylammonium ... formaldehydeC2H8NO
   172 methylammonium ... methanolC2H10NO
   173 methylammonium ... methylamineC2H11N2
     1 01 Ammonia dimerH6N2
     2 02 Water dimerH4O2
     3 03 Formic acid dimerC2H4O4
     4 04 Formamide dimerC2H6N2O2
     5 05 Uracil HBC8H8N4O4
     6 06 Pyridoxine - aminopyridineC10H11N3O
     7 07 Adenine - thymine WC C10H11N7O2
     8 08 Methane methaneC2H8
     9 09 Ethylene dimerC4H8
    10 10 Benzene - methaneC7H10
    11 11 Benzene dimer stackC12H12
    12 12 Pyrazine dimerC8H8N4
    13 13 Uracil dimer stackC8H8N4O4
    14 14 Indole - benzene stackC14H13N
    15 15 Adenine - thymine stackC10H11N7O2
    16 16 Ethylene - acetyleneC4H6
    17 17 Benzene - waterC6H8O


ΔHf: -16.4 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 PM7
07 Adenine - thymine WC
 H=-16.37+"07_ADENINE_THYMINE_WC SEPARATED.MOP" HR=CCSDT HWT=5
  N     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.34293482 +0    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.40835565 +0  117.5442971 +0    0.0000000 +0     2     1     0
  C     1.39461133 +0  116.4080464 +0   -0.1358587 +0     3     2     1
  N     1.33954403 +0  127.3488681 +0    0.0321457 +0     4     3     2
  C     1.32999880 +0  110.7901766 +0    0.0614090 +0     5     4     3
  N     1.37542397 +0  131.6501573 +0  179.7955114 +0     3     2     1
  C     1.32245746 +0  103.3547251 +0 -179.9514246 +0     7     3     2
  N     1.36773680 +0  113.4547355 +0    0.0000000 +0     8     7     3
  N     1.34036925 +0  119.8933526 +0 -179.5628961 +0     2     1     3
  H     1.08269609 +0  116.9144298 +0  179.9272860 +0     6     5     4
  H     1.07713443 +0  124.8380056 +0  179.9963595 +0     8     7     3
  H     1.00640069 +0  127.2595509 +0  179.9826833 +0     9     8     7
  H     1.01556998 +0  120.2745773 +0   -3.8701873 +0    10     2     1
  H     1.00337698 +0  118.3154476 +0 -176.9641044 +0    10     2     1
  O     1.92909736 +0  173.6053192 +0    6.0557284 +0    14    10     2
  H     1.81885219 +0  123.3706353 +0 -178.5973692 +0     1     2     3
  C     2.36774409 +0  156.4850997 +0   -0.0965573 +0    16    14    10
  C     1.23255892 +0  125.5619129 +0   -1.7538069 +0    16    14    10
  N     1.04197684 +0  179.1282757 +0   26.1215300 +0    17     1     2
  C     1.37680944 +0  115.6796128 +0  179.8915849 +0    20    17    16
  C     1.49224360 +0   92.5944920 +0  177.3395779 +0    18    16    14
  O     1.21808206 +0  124.1178164 +0   -0.0224770 +0    21    20    17
  H     2.02841644 +0  139.8389713 +0  179.9663608 +0    21    20    17
  H     2.13281573 +0  169.0247243 +0   -2.7615351 +0    18    16    14
  H     1.08887918 +0  110.5463920 +0  -59.0650805 +0    22    18    16
  H     1.08887729 +0  110.5435927 +0   59.0511474 +0    22    18    16
  H     1.08809229 +0  110.9277602 +0  179.9913832 +0    22    18    16
  N     1.00628441 +0   38.1179965 +0    0.0215975 +0    24    21    20
  C     1.08096125 +0   32.4604070 +0    0.1086872 +0    25    18    16