Accuracy

Y(Cp)2O2Cl (AGUVUT)   4605 Y(Cp)2O2Cl (AGUVUT)

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    #  Species Formula
  4595 YO6N3 (BUTKEG)C23H24N3O6S3Y
  4596 Y(III)O9 (CEXFAM) (Geo)C6H18N3O12S3Y
  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


ΔHf: -152.3 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(Cp)2O2Cl (AGUVUT)
 H=-152.3 HR=PW91D
  Y     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.56371869 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.25662684 +1   93.3264595 +1    0.0000000 +0     1     2     0
  O     2.24027605 +1   92.8634732 +1 -179.2100960 +1     1     2     3
  C     2.82014162 +1  115.8196251 +1  110.9701257 +1     1     2     4
  C     1.43674720 +1   99.2732282 +1 -157.1025688 +1     5     1     2
  H     1.07388358 +1  123.8592180 +1  -94.0011816 +1     6     5     1
  C     1.38424932 +1  110.0864933 +1 -179.6475509 +1     6     5     7
  H     1.06578065 +1  127.0596398 +1  179.1006991 +1     8     6     5
  C     1.43388527 +1  108.1765852 +1 -177.3676019 +1     8     6     9
  C     1.39767164 +1  132.1055319 +1  179.2817990 +1    10     8     6
  H     1.08542081 +1  119.8513234 +1   -3.1425612 +1    11    10     8
  C     1.38421645 +1  119.0056309 +1 -178.9017445 +1    11    10    12
  H     1.08591962 +1  120.1793323 +1  179.5713145 +1    13    11    10
  C     1.40945394 +1  120.9488999 +1 -178.9204386 +1    13    11    14
  H     1.08768359 +1  118.8520674 +1 -179.8404245 +1    15    13    11
  C     1.38292830 +1  121.2289602 +1 -179.4445113 +1    15    13    16
  H     1.08504686 +1  120.7940684 +1  178.5095822 +1    17    15    13
  C     1.43831535 +1  107.8988857 +1  179.9801202 +1    10     8    11
  C     1.48428632 +1  102.0674865 +1 -128.4741350 +1     5     1     6
  H     1.11361299 +1  109.4827037 +1  158.8040983 +1    20     5     1
  H     1.11042745 +1  110.4819006 +1  114.9172612 +1    20     5    21
  C     1.52736253 +1  112.3001061 +1  123.8453110 +1    20     5    22
  H     1.11914123 +1  113.3329066 +1   49.8491577 +1    23    20     5
  C     1.52672580 +1  114.2536455 +1  133.5673498 +1    23    20    24
  H     1.10518870 +1  110.9811972 +1 -143.2870845 +1    25    23    20
  H     1.10256651 +1  112.1006660 +1  118.1837082 +1    25    23    26
  C     1.54333279 +1  105.9466118 +1  121.7271964 +1    25    23    27
  H     1.10349990 +1  111.1040954 +1 -112.8298502 +1    28    25    23
  H     1.10348793 +1  110.7830901 +1 -117.4557935 +1    28    25    29
  C     1.44395145 +1  120.6797629 +1    3.6282751 +1     3     1     2
  H     1.10557069 +1  102.6963101 +1   69.3516006 +1    31     3     1
  H     1.10603541 +1  107.0892317 +1 -117.6243359 +1    31     3    32
  C     2.97244450 +1  128.6955815 +1 -166.0590732 +1     1     2     5
  C     1.42725759 +1   76.7211416 +1  -44.9961580 +1    34     1     2
  H     1.07073466 +1  125.0029090 +1  103.4335592 +1    35    34     1
  C     1.40820971 +1  109.1857683 +1  177.7416921 +1    35    34    36
  H     1.06437839 +1  126.5422740 +1 -178.0936395 +1    37    35    34
  C     1.42547556 +1  107.8639347 +1  174.9351287 +1    37    35    38
  C     1.40453753 +1  132.1601644 +1 -179.5211822 +1    39    37    35
  H     1.08500009 +1  119.5019504 +1    2.8886651 +1    40    39    37
  C     1.37801362 +1  119.0488033 +1  178.8714686 +1    40    39    41
  H     1.08584623 +1  120.4025194 +1 -179.3655874 +1    42    40    39
  C     1.41622130 +1  121.0479960 +1  178.8417638 +1    42    40    43
  H     1.08677781 +1  118.4891177 +1 -179.2336297 +1    44    42    40
  C     1.37779614 +1  121.2302403 +1  179.2813519 +1    44    42    45
  H     1.08510411 +1  121.2110483 +1 -178.8761012 +1    46    44    42
  C     1.42920981 +1   86.8576921 +1 -108.7675776 +1    34     1    35
  C     1.48021509 +1  105.6554097 +1 -127.5817958 +1    34     1    48
  H     1.11204839 +1  110.4900695 +1  141.0747417 +1    49    34     1
  H     1.11042709 +1  110.2017054 +1  116.0791913 +1    49    34    50
  C     1.46844715 +1  120.6283255 +1 -177.2203595 +1     4     1     2
  H     1.11857185 +1  103.0752129 +1  -44.9898696 +1    52     4     1
  C     1.52439506 +1  105.2463677 +1 -118.9196033 +1    52     4    53
  H     1.10406790 +1  111.4167823 +1  142.9767773 +1    54    52     4
  H     1.10463300 +1  111.8228506 +1  118.4112153 +1    54    52    55
  C     1.53854498 +1  105.5611537 +1  120.6142951 +1    54    52    56
  H     1.10224723 +1  111.5595693 +1 -142.9563870 +1    57    54    52
  H     1.10833347 +1  110.8370326 +1 -117.8563066 +1    57    54    58
  C     1.44600322 +1  119.7411411 +1 -146.3055410 +1     4     1    52
  H     1.11201764 +1  105.2843272 +1   29.6543687 +1    60     4     1
  H     1.10496594 +1  103.4134273 +1 -117.3315171 +1    60     4    61