Accuracy

Ir(Cp)(CO)2 (WAMWEM) r   7586 Ir(Cp)(CO)2 (WAMWEM) (Geo)

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    #  Species Formula
  7576 Osmium(III) triiodideI3Os
  7577 Tetraiodo-fluoro-nitrosyl-osmium, dianion OsI4F(NO)(=) (Geo)NOFI4Os
  7578 Os2(C8H8)(CO)6C14H8O6Os2
  7579 Os2(C8H8)(CO)6 (Geo)C14H8O6Os2
  7580 Iridium, cationIr
  7581 Iridium, atomIr
  7582 Ir(II)(NH3)6H18N6Ir
  7583 Ir(II)(NH3)6 (Geo)H18N6Ir
  7584 Iridium(III) hexacyanide (Geo)C6N6Ir
  7585 Iridium(III) hexacyanideC6N6Ir
  7586 Ir(Cp)(CO)2 (WAMWEM) (Geo) C12H15O2Ir
  7587 Iridium tetracarbonyl, anion (Geo)C4O4Ir
  7588 Iridium tetracarbonyl, anionC4O4Ir
  7589 Ir(Acac)(CO)2 (Geo)C7H7O4Ir
  7590 Ir(CO)5 cation (Geo)C5O5Ir
  7591 Iridium pentacarbonyl, cation (Geo)C5O5Ir
  7592 Iridium pentacarbonyl, cationC5O5Ir
  7593 Iridium(III) hexaquo (Geo)H12O6Ir
  7594 Iridium(III) hexaquoH12O6Ir
  7595 Ir(II)(H2O)6H12O6Ir
  7596 Ir(II)(H2O)6 (Geo)H12O6Ir


REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
  
 UHF PM7
Ir(Cp)(CO)2 (WAMWEM)
 <Ir-C> <><C-Ir-C> <Ir-C(Cp)> GR=CCDC
 Ir     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.84094300 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.73530849 +1   88.9970240 +1    0.0000000 +0     1     2     0
  C     2.24007200 +1  169.1861823 +1 -176.5977164 +1     1     2     3
  C     1.51850345 +1  110.3772711 +1  122.8982941 +1     4     1     2
  C     1.36401440 +1  109.9217105 +1  111.7756428 +1     5     4     1
  C     1.46268474 +1  109.0939076 +1    3.7492220 +1     6     5     4
  C     1.36377392 +1  109.1086344 +1   -0.1813302 +1     7     6     5
  C     1.53250119 +1  112.2108676 +1 -124.2056028 +1     4     1     5
  C     1.48062676 +1  124.8640838 +1  176.9708783 +1     5     4     6
  C     1.47842293 +1  126.9329867 +1  177.8124023 +1     6     5     7
  C     1.47834689 +1  123.2702062 +1  178.5590487 +1     7     6     8
  C     1.48103711 +1  125.4680962 +1  173.5189814 +1     8     7     6
  H     1.10212219 +1  109.1747462 +1  179.7130536 +1     9     4     1
  H     1.09543616 +1  112.9372562 +1  117.9435880 +1     9     4    14
  H     1.09536412 +1  113.0052977 +1  123.9894532 +1     9     4    15
  H     1.09770968 +1  112.9882232 +1   -4.0901949 +1    10     5     4
  H     1.10136976 +1  110.6414005 +1 -119.9877153 +1    10     5    17
  H     1.10016713 +1  111.5479270 +1 -118.9123627 +1    10     5    18
  H     1.09881939 +1  111.8351906 +1   36.9604007 +1    11     6     5
  H     1.10095603 +1  110.9041325 +1 -119.8974308 +1    11     6    20
  H     1.09900025 +1  111.9614428 +1 -119.7654966 +1    11     6    21
  H     1.10020129 +1  111.0239714 +1   73.9447424 +1    12     7     6
  H     1.10034147 +1  111.3390299 +1 -119.6531450 +1    12     7    23
  H     1.09830032 +1  112.2568872 +1 -120.1353401 +1    12     7    24
  H     1.10003273 +1  111.5331280 +1   65.1780365 +1    13     8     7
  H     1.09776423 +1  112.9947487 +1  120.9590428 +1    13     8    26
  H     1.10122409 +1  110.7008430 +1  119.8864211 +1    13     8    27
  O     1.15317916 +1  139.2884047 +1 -179.5617671 +1     2     3     1
  O     1.16116270 +1  131.9967991 +1 -179.9963318 +1     3     2     1