Accuracy

Y(III)O7Cl(2plus) (FIZKOO)   4607 Y(III)O7Cl(2+) (FIZKOO)

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

    

    #  Species Formula
  4597 Y(III)O9 (CEXFAM)C6H18N3O12S3Y
  4598 Y(III)N6(3-) (KAKQES) (Geo)C6N6S6Y
  4599 Y(III)N6(3-) (KAKQES)C6N6S6Y
  4600 Yttrium(I) monochloride (Geo)ClY
  4601 Yttrium(I) chlorideClY
  4602 Yttrium(III) oxide chloride (Geo)OClY
  4603 Yttrium(III) oxide chlorideOClY
  4604 Y(Cp)2O2Cl (AGUVUT) (Geo)C28H30O2ClY
  4605 Y(Cp)2O2Cl (AGUVUT)C28H30O2ClY
  4606 Y(III)O7Cl(2+) (FIZKOO) (Geo)C12H28O8ClY
  4607 Y(III)O7Cl(2+) (FIZKOO) C12H28O8ClY
  4608 Yttrium(III) trichloride (Geo)Cl3Y
  4609 Yttrium(III) trichlorideCl3Y
  4610 Y(III)N4Cl3 (YIQMUG) (Geo)C20H20N4Cl3Y
  4611 Y(III)N4Cl3 (YIQMUG)C20H20N4Cl3Y
  4612 Y(III)Cl3O2N2 (TIMNIM) (Geo)C4H10N2O2Cl3Y
  4613 Y(III)Cl3O2N2 (TIMNIM)C4H10N2O2Cl3Y
  4614 Y(III)O4Cl3 (FUXPET) (Geo)C6H14O4Cl3Y
  4615 Y(III)O4Cl3 (FUXPET)C6H14O4Cl3Y
  4616 Y(III)O4Cl3 (WAPYUH) (Geo)C8H20O4Cl3Y
  4617 Y(III)O4Cl3 (WAPYUH)C8H20O4Cl3Y


ΔHf: -193.1 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.
  
 CHARGE=2 PM7
Y(III)O7Cl(2+) (FIZKOO)
 H=-193.1 HR=PW91D
  Y     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.59131388 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.45168260 +1   84.3872499 +1    0.0000000 +0     1     2     0
  O     2.28107831 +1  156.3198833 +1  -51.3195897 +1     1     2     3
  O     2.93763864 +1   71.9262621 +1  157.6123323 +1     1     2     4
  O     2.42185083 +1   99.1221714 +1   58.7774136 +1     1     2     5
  O     2.43164708 +1   81.5008255 +1   64.9474902 +1     1     2     6
  O     2.51607143 +1   88.3962125 +1   66.3240221 +1     1     2     7
  O     2.19211056 +1  121.3516950 +1  138.8359011 +1     1     2     8
  C     1.43204433 +1  123.4416561 +1   94.4997663 +1     3     1     2
  C     1.52048086 +1  107.3164663 +1  -54.0608181 +1    10     3     1
  C     2.34930848 +1  110.1387557 +1  -86.4829209 +1     5     1     2
  C     1.42993666 +1  120.1245634 +1   41.4691028 +1     5     1    12
  C     1.42822150 +1   97.3307210 +1  122.1948058 +1     5     1    13
  C     1.43236006 +1  119.8357755 +1  -68.3553833 +1     6     1     2
  C     1.43533620 +1  115.4187363 +1  148.1037342 +1     6     1    15
  C     1.44065403 +1  110.7505367 +1  -70.6922109 +1     7     1     2
  C     1.44201865 +1  113.1132150 +1  130.4277983 +1     7     1    17
  C     1.43017227 +1  113.4565154 +1  -84.7172357 +1     8     1     2
  C     1.44019059 +1  107.9598688 +1  129.0980691 +1     8     1    19
  C     1.43320682 +1  121.0341416 +1 -177.2320089 +1     3     1    10
  H     1.11457170 +1  104.0132989 +1  119.9403487 +1    10     3    11
  H     1.10792063 +1  110.8567001 +1  116.9305172 +1    10     3    22
  H     1.11005545 +1  112.6897160 +1  -18.2836208 +1    11    10     3
  H     1.11151225 +1  112.7764627 +1 -123.6903729 +1    11    10    24
  H     1.11350184 +1   91.6779049 +1 -118.1492320 +1    12     5     1
  H     1.11077848 +1  147.5893423 +1 -130.5988007 +1    12     5    26
  H     1.10766818 +1  108.4344188 +1   37.3889692 +1    13     5     1
  H     1.11138172 +1  110.2803425 +1  118.3149609 +1    13     5    28
  H     1.11182524 +1  109.9676826 +1 -178.2682223 +1    14     5     1
  H     1.10958507 +1  108.9583913 +1  118.9951544 +1    14     5    30
  H     1.10847472 +1  110.8152936 +1  164.5340500 +1    15     6     1
  H     1.11363436 +1  101.7253160 +1  115.5618335 +1    15     6    32
  H     1.11762518 +1  101.2263826 +1   82.0125703 +1    16     6     1
  H     1.10612421 +1  111.9726978 +1  116.8149485 +1    16     6    34
  H     1.10861701 +1  108.6108190 +1   59.9252173 +1    17     7     1
  H     1.10927585 +1  109.5901070 +1  119.9373033 +1    17     7    36
  H     1.10927374 +1  108.9734469 +1  178.8920899 +1    18     7     1
  H     1.10870215 +1  108.9649813 +1  119.7843382 +1    18     7    38
  H     1.10763129 +1  111.2430405 +1  161.4308432 +1    19     8     1
  H     1.11657034 +1  100.7730551 +1  115.9627756 +1    19     8    40
  H     1.10964986 +1  109.9938855 +1 -174.4507743 +1    20     8     1
  H     1.11038483 +1  108.7641936 +1  119.7981986 +1    20     8    42
  H     1.11014561 +1  110.5918550 +1  142.8403816 +1    21     3     1
  H     1.10896925 +1  105.2773007 +1  119.4022144 +1    21     3    44
  H     0.98394799 +1  113.5281300 +1    8.4469789 +1     4     1     2
  H     0.98629474 +1  112.6195381 +1  120.0026442 +1     4     1    46
  H     0.98349779 +1  114.9361398 +1   88.2190647 +1     9     1     2
  H     1.07382197 +1  106.7332939 +1 -112.5324368 +1     9     1    48
  O     1.42526861 +1   90.4761420 +1 -128.3655313 +1    12     5    27