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

zn(ii)(en)3r   3722 Zn(II)(En)3 (Geo)

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    #  Species Formula
  3712 Zn(II)C4(2-) (LTMEZN) (Geo)C4H12Zn
  3713 Zn(II)C4(2-) (LTMEZN)C4H12Zn
  3714 Cyclopentadienylmethylzinc (Geo)C6H8Zn
  3715 Di-n-propyl zincC6H14Zn
  3716 Di-n-propylzinc (Geo)C6H14Zn
  3717 Di-n-butyl zincC8H18Zn
  3718 Di-t-butyl zincC10H22Zn
  3719 Zn(II)N4(2+) (FUZCUY) (Geo)H12N4Zn
  3720 Zn(II)N4(2+) (FUZCUY)H12N4Zn
  3721 Zn(II)(En)3C6H24N6Zn
  3722 Zn(II)(En)3 (Geo) C6H24N6Zn
  3723 Zn(II)N6(2+) (CIBKIH) (Geo)C6H24N6Zn
  3724 Zn(II)N6(2+) (CIBKIH)C6H24N6Zn
  3725 Zn[(C6H9)(NH2)3]2(++)C12H30N6Zn
  3726 Zn[(C6H9)(NH2)3]2(++) (Geo)C12H30N6Zn
  3727 ZnN3O2C16H11N5O4Zn
  3728 ZnN3O2 (Geo)C16H11N5O4Zn
  3729 Zn(II)O5 (ACACZM01) (Geo)C10H16O5Zn
  3730 Zn(II)O5 (ACACZM01)C10H16O5Zn
  3731 Zn(OH)2.(H2O)4H10O6Zn
  3732 Zn(OH)2.(H2O)4 (Geo)H10O6Zn


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
Zn(II)(En)3
 <Zn-N> GR=PW91D
 Zn     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.26642900 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.15939930 +1   80.9546266 +1    0.0000000 +0     1     2     0
  N     2.15915442 +1   91.0615465 +1   94.2391762 +1     1     2     3
  N     2.16836175 +1  170.7960982 +1  -45.5181072 +1     1     2     4
  N     2.15753939 +1   90.9443455 +1 -173.7676112 +1     1     2     3
  N     2.16194368 +1   93.9144489 +1   82.5170493 +1     1     2     6
  C     1.49925039 +1  108.7020909 +1   15.1069978 +1     3     1     2
  C     1.49479075 +1  105.9702452 +1   14.7310630 +1     2     1     3
  C     1.49846120 +1  107.1428753 +1   60.7093167 +1     5     1     2
  C     1.49853146 +1  107.4435900 +1 -158.7800906 +1     4     1     2
  C     1.49862124 +1  107.4841768 +1  -76.3831040 +1     7     1     2
  C     1.49835780 +1  107.4001271 +1  109.0886513 +1     6     1     2
  H     1.11369054 +1  109.0813849 +1   78.6624731 +1     8     3     1
  H     1.11366670 +1  109.1946046 +1   79.6419980 +1     9     2     1
  H     1.11395994 +1  109.1451818 +1   79.9982236 +1    10     5     1
  H     1.11388052 +1  109.1570698 +1   80.0206164 +1    11     4     1
  H     1.11408685 +1  109.1154907 +1   80.4407979 +1    12     7     1
  H     1.11394003 +1  109.1658119 +1   79.4899732 +1    13     6     1
  H     1.11746284 +1  112.0873455 +1  117.1078728 +1    13     6    19
  H     1.11769772 +1  111.8314814 +1  116.8494906 +1     8     3    14
  H     1.11725458 +1  112.1024525 +1  117.1499769 +1    12     7    18
  H     1.11771763 +1  112.2211891 +1  117.1028454 +1     9     2    15
  H     1.11744847 +1  112.0972358 +1  117.0703381 +1    10     5    16
  H     1.11740810 +1  112.0781161 +1  117.0898647 +1    11     4    17
  H     1.01857630 +1  112.3725795 +1  120.5279352 +1     2     1     9
  H     1.02096602 +1  111.4711699 +1  121.1458863 +1     3     1     8
  H     1.02075252 +1  112.1515288 +1  120.7724738 +1     5     1    10
  H     1.02068162 +1  111.8354847 +1  120.8531805 +1     4     1    11
  H     1.02055203 +1  112.1718318 +1  120.9694925 +1     6     1    13
  H     1.02073072 +1  111.8826874 +1  120.7522814 +1     7     1    12
  H     1.01853700 +1  111.0217105 +1  119.6310379 +1     2     1    26
  H     1.02071378 +1  110.8741075 +1  118.9469012 +1     7     1    31
  H     1.02088340 +1  110.4657145 +1  118.2344830 +1     3     1    27
  H     1.02057400 +1  110.8624812 +1  118.8238526 +1     4     1    29
  H     1.02070526 +1  110.9814996 +1  119.0593728 +1     5     1    28
  H     1.02079079 +1  110.5414482 +1  118.9469930 +1     6     1    30