Accuracy

Ti(Cp)2(4-MeOC6H4)2   2905 Ti(Cp)2(4-MeOC6H4)2

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
  2895 Titanium tetra(diethylamine)C16H40N4Ti
  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)2 C24H24O2Ti
  2906 Titanium tetraisopropoxideC12H28O4Ti
  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


ΔHf: 2.9 kcal/mol,     REF: P. Winget, T. Clark, J. Mol. Model. 11, 439-456 (2005).
  
 PM7
Ti(Cp)2(4-MeOC6H4)2
 H=2.9 HR=WPCT05
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.41774817 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.43409119 +1   72.3492568 +1    0.0000000 +0     2     1     0
  C     1.42982492 +1  108.1406854 +1   62.6283157 +1     3     2     1
  C     1.44546229 +1  107.8006566 +1    0.9363058 +1     4     3     2
  C     1.43059147 +1   72.5150964 +1  116.1888646 +1     2     1     3
  C     2.41602664 +1  148.2262513 +1   32.8448644 +1     1     2     3
  C     1.43006050 +1   72.7342746 +1  151.3315832 +1     7     1     2
  C     1.43529492 +1  108.0156029 +1   64.1135194 +1     8     7     1
  C     1.42972501 +1  108.1351345 +1   -1.7406021 +1     9     8     7
  C     1.44559405 +1  107.7977086 +1    0.9068977 +1    10     9     8
  C     2.13897510 +1   79.3481404 +1   40.7188208 +1     1     2     7
  C     2.14255504 +1   91.8217541 +1  108.3802783 +1     1     2    12
  C     1.40032605 +1  127.9675539 +1 -114.4110899 +1    12     1     2
  C     1.38892663 +1  121.0769737 +1 -177.5513837 +1    14    12     1
  C     1.40260217 +1  118.7724459 +1   -0.3514890 +1    15    14    12
  C     1.39070606 +1  121.3526903 +1   -1.7632560 +1    16    15    14
  C     1.39871955 +1  118.7257743 +1    0.9892419 +1    17    16    15
  C     1.40075716 +1  127.2196986 +1   77.3602636 +1    13     1     2
  C     1.38881599 +1  121.0562887 +1 -178.1048002 +1    19    13     1
  C     1.40262836 +1  118.7987456 +1   -0.2058259 +1    20    19    13
  C     1.39070581 +1  121.3464524 +1   -1.7061935 +1    21    20    19
  C     1.39873942 +1  118.7149678 +1    0.8373414 +1    22    21    20
  H     1.08200101 +1  130.7119711 +1  122.1364107 +1     2     1     6
  H     1.08324123 +1  125.3432209 +1  170.3547758 +1     3     2     4
  H     1.08066587 +1  125.3551359 +1  165.6365318 +1     4     3     5
  H     1.08027026 +1  125.1809467 +1  166.0399992 +1     5     4     3
  H     1.08326325 +1  124.9218267 +1  128.4810122 +1     6     2     1
  H     1.08300299 +1  131.0710042 +1 -121.6904428 +1     7     1     8
  H     1.08184006 +1  125.5003614 +1  167.8397709 +1     8     7     9
  H     1.08350497 +1  125.3133159 +1  169.7718447 +1     9     8    10
  H     1.08062091 +1  125.3711285 +1  165.8495637 +1    10     9    11
  H     1.08035115 +1  125.1710039 +1  165.8814715 +1    11    10     9
  H     1.09161054 +1  120.8488346 +1 -179.1325402 +1    14    12    15
  H     1.08561308 +1  121.4899169 +1 -179.9882363 +1    15    14    16
  O     1.36394882 +1  112.7976714 +1 -179.3263675 +1    16    15    17
  H     1.08356201 +1  121.6648688 +1 -179.3673322 +1    17    16    18
  H     1.09718868 +1  116.6343197 +1 -176.6390214 +1    18    17    16
  H     1.09173972 +1  120.8408563 +1 -179.0978235 +1    19    13    20
  H     1.08573429 +1  121.4337303 +1  179.9946659 +1    20    19    21
  O     1.36394573 +1  112.8048991 +1 -179.3920568 +1    21    20    22
  H     1.08354605 +1  121.7054726 +1 -179.2807990 +1    22    21    23
  H     1.09712319 +1  116.6964788 +1 -176.6161630 +1    23    22    21
  C     1.41911444 +1  117.0413574 +1  179.6288236 +1    41    21    20
  C     1.41913421 +1  117.0441721 +1 -179.9501334 +1    36    16    15
  H     1.09429689 +1  110.9358325 +1  -62.6313067 +1    44    41    21
  H     1.09426344 +1  110.9861225 +1  124.4751038 +1    44    41    46
  H     1.09849674 +1  102.2632707 +1  117.7690534 +1    44    41    47
  H     1.09432700 +1  110.9337223 +1  -62.8056752 +1    45    36    16
  H     1.09423332 +1  110.9815703 +1  124.4710344 +1    45    36    49
  H     1.09848175 +1  102.2687392 +1  117.7723170 +1    45    36    50