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

Y(III)O8 (YACACT)   4573 Y(III)O8 (YACACT)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  4563 Y(Cp)3O (BACZOU) (Geo)C19H23OY
  4564 Y(Cp)3O (BACZOU)C19H23OY
  4565 Y(III)(Cp)2O2(+) (PEZDAZ) (Geo)C16H22O2Y
  4566 Y(III)(Cp)2O2(+) (PEZDAZ)C16H22O2Y
  4567 Yttrium(III) hexaquo (Geo)H12O6Y
  4568 Y(II)(H2O)6H12O6Y
  4569 Y(II)(H2O)6 (Geo)H12O6Y
  4570 Y(III)O8(3+) (BEJDOJ) (Geo)H16O8Y
  4571 Y(III)O8(3+) (BEJDOJ)H16O8Y
  4572 Y(III)O8 (YACACT) (Geo)C15H25O8Y
  4573 Y(III)O8 (YACACT) C15H25O8Y
  4574 Y(III)O9(3+) (AYETHS01) (Geo)H18O9Y
  4575 Y(III)O9(3+) (AYETHS01)H18O9Y
  4576 Y(III)O9 (BONTUT) (Geo)H6N3O12Y
  4577 Y(III)O9 (BONTUT)H6N3O12Y
  4578 Y(III)O9 (VARQOU) (Geo)C12H15O15Y
  4579 Y(III)O9 (VARQOU)C12H15O15Y
  4580 Y(III)O9 (AFARII) (Geo)C18H15N6O18Y
  4581 Y(III)O9 (AFARII)C18H15N6O18Y
  4582 Yttrium(I) fluorideFY
  4583 Yttrium(III) oxide fluorideOFY


ΔHf: -548.5 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
Y(III)O8 (YACACT)
 H=-548.5 HR=PW91D
  Y     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.19995641 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     3.42834099 +1  132.9577125 +1    0.0000000 +0     1     2     0
  C     4.22733720 +1   72.3987889 +1   48.9213993 +1     3     1     2
  C     2.52596938 +1   91.3889105 +1   28.8461069 +1     4     3     1
  C     1.40140764 +1  153.5095146 +1   -8.9439099 +1     5     4     3
  C     1.50153757 +1  120.5460024 +1  175.5482847 +1     6     5     4
  C     4.81240126 +1   44.9548772 +1  110.5764817 +1     2     1     3
  C     1.39779556 +1   50.5539948 +1  106.2860284 +1     8     2     1
  C     1.39971030 +1   80.9208367 +1 -149.7833966 +1     8     2     9
  C     1.50198538 +1  120.6881197 +1  147.6533762 +1     9     8     2
  C     2.90020660 +1   76.9237968 +1  -88.9032053 +1     2     1     8
  C     1.40026622 +1   53.5487686 +1 -171.5484829 +1    12     2     1
  C     1.25496932 +1  133.8614590 +1   -9.7215281 +1     2     1    12
  C     1.50429509 +1  173.5892835 +1  -10.5330511 +1    12     2    13
  O     2.37625924 +1  154.8874560 +1   87.9160529 +1     1     2     3
  O     1.25231033 +1   71.6618899 +1  179.5053427 +1    12     2    14
  O     1.25421002 +1  124.4323239 +1   27.0727067 +1    10     8     2
  O     1.25721179 +1  125.1907244 +1  179.9324500 +1     9     8    11
  O     1.25644002 +1  124.5295628 +1 -177.7097918 +1     6     5     7
  O     2.34032714 +1   57.1633527 +1   -1.9061858 +1     5     4     6
  H     2.16473953 +1  148.6947165 +1  176.2756405 +1    10     8    18
  H     1.77339384 +1   65.5670306 +1  -28.7397424 +1    22    10     8
  H     1.77386956 +1   65.4368428 +1   66.6722248 +1    22    10    23
  H     2.15402216 +1  125.3127687 +1 -138.9089632 +1    14     2     1
  H     1.77602025 +1   65.8684240 +1  -42.4538234 +1    25    14     2
  H     1.77506878 +1   59.9709119 +1  -74.9170651 +1    26    25    14
  H     1.09992005 +1   71.3059802 +1 -132.0735369 +1     4     3     5
  H     1.09472835 +1  175.3191283 +1   83.2062315 +1     4     3    28
  H     1.09975451 +1   76.5002295 +1  143.6450254 +1     4     3     1
  H     1.09822153 +1  110.5820848 +1   67.2367986 +1     7     6     5
  H     1.09617741 +1  111.7031411 +1 -120.2148661 +1     7     6    31
  H     1.10170021 +1  111.1427178 +1 -120.6650833 +1     7     6    32
  H     1.09747282 +1  111.0724443 +1  -61.1242897 +1    11     9     8
  H     1.10188378 +1  111.1671298 +1 -119.7718931 +1    11     9    34
  H     1.09726877 +1  111.2130277 +1 -120.0029551 +1    11     9    35
  H     1.10082855 +1  111.2696844 +1 -169.6663841 +1    15    12     2
  H     1.09668739 +1  111.0490383 +1 -120.0042943 +1    15    12    37
  H     1.09718366 +1  111.0628372 +1 -120.0275186 +1    15    12    38
  H     1.01293020 +1   98.7661873 +1 -111.6416450 +1    16     1     2
  H     0.98037806 +1   57.4468223 +1 -146.4747546 +1     3     1     4
  H     1.08032102 +1   88.1446408 +1  179.9207967 +1     5     4    21
  H     1.08236910 +1  148.5478980 +1 -130.4523934 +1     8     2    10
  H     1.08158641 +1  118.1134644 +1 -179.3211129 +1    13    12     2
  H     0.98076396 +1   99.8405422 +1  105.6901534 +1    16     1    40
  H     0.97710976 +1   61.5274443 +1  129.3570230 +1     3     1    41
  C     1.10091111 +1   40.1779088 +1  -33.4213837 +1    22    10    24
  C     1.10105446 +1   36.0266293 +1   37.5729452 +1    26    25    27
  C     1.25515547 +1   29.8433267 +1   -1.3612997 +1    21     5     4