PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

ti(o-t-butyl)4   2910 Ti(O-t-butyl)4

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    #  Species Formula
  2900 Titanium monoxideOTi
  2901 Titanium dioxideO2Ti
  2902 Ti(Cp)2(OC6H5)2C22H20O2Ti
  2903 Ti(Cp)2(2-MeC6H4O)2C24H24O2Ti
  2904 Ti(Cp)2(3-MeC6H4O)2C24H24O2Ti
  2905 Ti(Cp)2(4-MeC6H4O)2C24H24O2Ti
  2906 Ti(Cp)2(4-MeOC6H4)2C24H24O2Ti
  2907 Titanium tetraisopropoxideC12H28O4Ti
  2908 Titanium tetrapropoxideC12H28O4Ti
  2909 Ti(O-s-C4H9)4C16H36O4Ti
  2910 Ti(O-t-butyl)4 C16H36O4Ti
  2911 Titanium tetra-n-butoxideC16H36O4Ti
  2912 Ti(O-n-C5H11)4C20H44O4Ti
  2913 Ti(O-neo-C5H11)4C20H44O4Ti
  2914 Ti(Cp)2(O(CO)C6H5)2C24H20O4Ti
  2915 d1 [Ti(III)(H2O)6]3+ 2TgH12O6Ti
  2916 Ti(II)(H2O)6H12O6Ti
  2917 Ti(II)(H2O)6 (Geo)H12O6Ti
  2918 TiFFTi
  2919 Titanium(I) fluoride (Geo)FTi
  2920 Titanium(I) fluorideFTi


ΔHf: -395.6 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.
  
 SHIFT=80 PM7
Ti(O-t-butyl)4
 H=-395.65 HR=NIST
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.78652753 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.36898875 +1  179.9633092 +1    0.0000000 +0     2     1     0
  C     1.54209496 +1  108.0272474 +1  -79.4145455 +1     3     2     1
  C     1.54155788 +1  108.1249004 +1  120.0403128 +1     3     2     4
  O     1.78599563 +1  109.7131573 +1 -153.5371937 +1     1     2     4
  C     1.36940794 +1  179.7815580 +1  102.6219266 +1     6     1     2
  C     1.54159045 +1  108.1227748 +1 -152.0486009 +1     7     6     3
  C     1.54183890 +1  108.1284933 +1   87.9323829 +1     7     6     3
  O     1.78597190 +1  108.9939193 +1   97.1806488 +1     1     2     9
  C     1.36927541 +1  179.3411524 +1   19.2785495 +1    10     1     2
  C     1.54172019 +1  108.0545268 +1  162.2422943 +1    11    10     3
  C     1.54190567 +1  108.0798339 +1   42.2806613 +1    11    10     3
  O     1.78632996 +1  109.0977824 +1  118.9129390 +1     1     2    11
  C     1.36822434 +1  178.9474838 +1  -16.0816740 +1    14     1     2
  C     1.53694647 +1  108.9326013 +1   33.8909891 +1    15    14     3
  C     1.54885050 +1  109.3979702 +1  -90.0741447 +1    15    14     3
  C     1.54183431 +1  108.0626012 +1  -34.2161888 +1     3     2    15
  C     1.54200273 +1  108.0677191 +1 -151.3969496 +1     7     6    11
  C     1.54169303 +1  108.0848948 +1  -77.7361600 +1    11    10     3
  C     1.52624626 +1  113.5835150 +1   71.1832117 +1    17    15    14
  H     1.09133899 +1  111.3127974 +1  179.7586980 +1     4     3     2
  H     1.09574959 +1  110.6730219 +1   59.0512525 +1     4     3     2
  H     1.09559110 +1  110.6838658 +1  -59.5334982 +1     4     3     2
  H     1.09126405 +1  111.3296271 +1  179.8206227 +1     5     3     2
  H     1.09572388 +1  110.6789113 +1   59.1176270 +1     5     3     2
  H     1.09572012 +1  110.6889243 +1  -59.4354931 +1     5     3     2
  H     1.09120353 +1  111.3319522 +1 -179.8290991 +1     8     7     6
  H     1.09585376 +1  110.6954112 +1   59.4589845 +1     8     7     6
  H     1.09573393 +1  110.7055874 +1  -59.1010818 +1     8     7     6
  H     1.09126936 +1  111.3183265 +1  179.7626363 +1     9     7     6
  H     1.09568505 +1  110.6743667 +1   59.0683206 +1     9     7     6
  H     1.09572513 +1  110.6983216 +1  -59.5027558 +1     9     7     6
  H     1.09123463 +1  111.3267623 +1 -179.9662150 +1    12    11    10
  H     1.09565538 +1  110.7026347 +1   59.2871902 +1    12    11    10
  H     1.09580992 +1  110.6688479 +1  -59.2642448 +1    12    11    10
  H     1.09124742 +1  111.3260349 +1 -179.9092945 +1    13    11    10
  H     1.09580952 +1  110.6752331 +1   59.3885717 +1    13    11    10
  H     1.09569705 +1  110.6951206 +1  -59.1648479 +1    13    11    10
  H     1.12220705 +1  106.1227440 +1 -148.8370981 +1    15    14    21
  H     1.09175474 +1  111.3155452 +1 -175.6778390 +1    16    15    14
  H     1.09597149 +1  110.5628247 +1   63.4444654 +1    16    15    14
  H     1.09684513 +1  110.8994531 +1  -54.9169994 +1    16    15    14
  H     1.10436078 +1  108.8657796 +1 -165.6365698 +1    17    15    14
  H     1.10893545 +1  108.1240563 +1  -50.4528074 +1    17    15    14
  H     1.09130031 +1  111.3313442 +1  179.6265571 +1    18     3     2
  H     1.09564362 +1  110.6906804 +1   58.8994369 +1    18     3     2
  H     1.09572490 +1  110.6935782 +1  -59.6316889 +1    18     3     2
  H     1.09125489 +1  111.3214905 +1  179.8909025 +1    19     7     6
  H     1.09569394 +1  110.6862193 +1   59.1611786 +1    19     7     6
  H     1.09571552 +1  110.6804716 +1  -59.3876190 +1    19     7     6
  H     1.09127336 +1  111.3216779 +1  179.9745553 +1    20    11    10
  H     1.09571783 +1  110.6987707 +1   59.2439609 +1    20    11    10
  H     1.09565326 +1  110.6899541 +1  -59.3177614 +1    20    11    10
  H     1.09480305 +1  111.1968278 +1 -172.5664294 +1    21    17    15
  H     1.09474372 +1  111.7665763 +1   66.9485985 +1    21    17    15
  H     1.09855378 +1  111.1111164 +1  -53.0067799 +1    21    17    15