Accuracy

titanium tetraisopropoxide   2906 Titanium tetraisopropoxide

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    #  Species Formula
  2896 Ti(II)(NH3)6H18N6Ti
  2897 Ti(II)(NH3)6 (Geo)H18N6Ti
  2898 Ti(III)(CN)6 2T2gC6N6Ti
  2899 Titanium monoxideOTi
  2900 Titanium dioxideO2Ti
  2901 Ti(Cp)2(OC6H5)2C22H20O2Ti
  2902 Ti(Cp)2(2-MeC6H4O)2C24H24O2Ti
  2903 Ti(Cp)2(3-MeC6H4O)2C24H24O2Ti
  2904 Ti(Cp)2(4-MeC6H4O)2C24H24O2Ti
  2905 Ti(Cp)2(4-MeOC6H4)2C24H24O2Ti
  2906 Titanium tetraisopropoxide C12H28O4Ti
  2907 Titanium tetrapropoxideC12H28O4Ti
  2908 Ti(O-s-C4H9)4C16H36O4Ti
  2909 Ti(O-t-butyl)4C16H36O4Ti
  2910 Titanium tetra-n-butoxideC16H36O4Ti
  2911 Ti(O-n-C5H11)4C20H44O4Ti
  2912 Ti(O-neo-C5H11)4C20H44O4Ti
  2913 Ti(Cp)2(O(CO)C6H5)2C24H20O4Ti
  2914 d1 [Ti(III)(H2O)6]3+ 2TgH12O6Ti
  2915 Ti(II)(H2O)6H12O6Ti
  2916 Ti(II)(H2O)6 (Geo)H12O6Ti


ΔHf: -360.4 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 PULAY PM7
Titanium tetraisopropoxide
 H=-360.4 HR=NIST
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.78556689 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.36959390 +1  178.3447875 +1    0.0000000 +0     2     1     0
  C     1.53842653 +1  108.6921563 +1  -72.6195341 +1     3     2     1
  C     1.53826089 +1  108.7921212 +1  121.2682686 +1     3     2     4
  O     1.78538498 +1  109.6438207 +1 -170.8511884 +1     1     2     4
  C     1.36978223 +1  178.3877508 +1  121.6116201 +1     6     1     2
  C     1.53822096 +1  108.7220910 +1 -147.0250393 +1     7     6     3
  C     1.53824386 +1  108.8147040 +1   91.6883551 +1     7     6     3
  O     1.78576616 +1  109.2488352 +1  119.8140915 +1     1     2     7
  C     1.36936310 +1  177.8828288 +1  146.6980125 +1    10     1     2
  C     1.53802380 +1  108.7939935 +1 -171.1401595 +1    11    10     3
  C     1.53845962 +1  108.6932623 +1   67.5679173 +1    11    10     3
  O     1.78561793 +1  109.3457753 +1 -120.6971636 +1     1     2     7
  C     1.36949024 +1  177.9194507 +1  -12.4306022 +1    14     1     2
  C     1.53805953 +1  108.7724907 +1  -58.8647779 +1    15    14     7
  C     1.53829054 +1  108.7581800 +1  179.8218943 +1    15    14     7
  H     1.11930425 +1  106.5586372 +1  -53.4266358 +1     3     2    15
  H     1.09162902 +1  111.4301331 +1 -177.8799770 +1     4     3     2
  H     1.09619676 +1  110.8654830 +1   61.2855622 +1     4     3     2
  H     1.09627992 +1  110.5503229 +1  -57.1720526 +1     4     3     2
  H     1.09156089 +1  111.4132216 +1  178.1454459 +1     5     3     2
  H     1.09649445 +1  110.5612641 +1   57.4659949 +1     5     3     2
  H     1.09623344 +1  110.8960728 +1  -61.0315598 +1     5     3     2
  H     1.11942204 +1  106.5502783 +1  -42.1604754 +1     7     6    23
  H     1.09155976 +1  111.4421290 +1  178.3113192 +1     8     7     6
  H     1.09643527 +1  110.5558653 +1   57.5907295 +1     8     7     6
  H     1.09619903 +1  110.9003334 +1  -60.8328460 +1     8     7     6
  H     1.09163972 +1  111.4092899 +1 -177.8884794 +1     9     7     6
  H     1.09610610 +1  110.9062109 +1   61.2855697 +1     9     7     6
  H     1.09650361 +1  110.5856553 +1  -57.1922358 +1     9     7     6
  H     1.11951358 +1  106.5238380 +1  -66.4702100 +1    11    10    20
  H     1.09165882 +1  111.4263468 +1  178.1435560 +1    12    11    10
  H     1.09631860 +1  110.5727298 +1   57.4388592 +1    12    11    10
  H     1.09630808 +1  110.8912324 +1  -61.0258828 +1    12    11    10
  H     1.09164164 +1  111.4259905 +1 -177.9750155 +1    13    11    10
  H     1.09613858 +1  110.8719332 +1   61.1994265 +1    13    11    10
  H     1.09632893 +1  110.5422477 +1  -57.2610920 +1    13    11    10
  H     1.11952083 +1  106.5139723 +1   58.5950222 +1    15    14    27
  H     1.09153998 +1  111.4291639 +1  178.1240512 +1    16    15    14
  H     1.09639417 +1  110.5636421 +1   57.4192499 +1    16    15    14
  H     1.09634026 +1  110.8979452 +1  -61.0446279 +1    16    15    14
  H     1.09167900 +1  111.4090719 +1 -177.9088701 +1    17    15    14
  H     1.09616041 +1  110.8965970 +1   61.2638280 +1    17    15    14
  H     1.09634802 +1  110.5609089 +1  -57.2219932 +1    17    15    14