Accuracy

znn3o2   3726 ZnN3O2

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    #  Species Formula
  3716 Di-n-butyl zincC8H18Zn
  3717 Di-t-butyl zincC10H22Zn
  3718 Zn(II)N4(2+) (FUZCUY) (Geo)H12N4Zn
  3719 Zn(II)N4(2+) (FUZCUY)H12N4Zn
  3720 Zn(II)(En)3C6H24N6Zn
  3721 Zn(II)(En)3 (Geo)C6H24N6Zn
  3722 Zn(II)N6(2+) (CIBKIH) (Geo)C6H24N6Zn
  3723 Zn(II)N6(2+) (CIBKIH)C6H24N6Zn
  3724 Zn[(C6H9)(NH2)3]2(++)C12H30N6Zn
  3725 Zn[(C6H9)(NH2)3]2(++) (Geo)C12H30N6Zn
  3726 ZnN3O2 C16H11N5O4Zn
  3727 ZnN3O2 (Geo)C16H11N5O4Zn
  3728 Zn(II)O5 (ACACZM01) (Geo)C10H16O5Zn
  3729 Zn(II)O5 (ACACZM01)C10H16O5Zn
  3730 Zn(OH)2.(H2O)4H10O6Zn
  3731 Zn(OH)2.(H2O)4 (Geo)H10O6Zn
  3732 Zn(II)(H2O)5.OHH11O6Zn
  3733 Zn(II)(H2O)5.OH (Geo)H11O6Zn
  3734 Zn(II)(H2O)6H12O6Zn
  3735 Zn(II)(H2O)6 (Geo)H12O6Zn
  3736 Zn(II)O6(2+) (ZNAQBS) (Geo)H12O6Zn


ΔHf: -76.0 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
ZnN3O2
 H=-76.0 HR=PW91D
 Zn     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     4.90213663 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.90214482 +1   14.3452132 +1    0.0000000 +0     1     2     0
  N     1.90273951 +1  151.7545127 +1  139.1479020 +1     1     2     3
  N     2.01190258 +1  106.2269814 +1   14.0939825 +1     1     2     3
  N     2.42183882 +1  100.7482686 +1  -90.6201182 +1     4     1     3
  N     2.01188976 +1   81.2196198 +1 -159.7192815 +1     1     2     5
  N     2.42193086 +1  100.6433846 +1 -176.9236692 +1     4     1     6
  C     1.19967823 +1   45.7414744 +1  -49.7653877 +1     2     1     3
  C     2.34609000 +1  162.5459110 +1 -163.8139753 +1     4     1     8
  C     1.30143489 +1   26.9774370 +1  172.0999697 +1     6     4     1
  C     1.37281844 +1  125.4498031 +1  144.6107659 +1     5     1     2
  C     1.41703177 +1  120.8809441 +1 -172.0203635 +1    12     5     1
  C     1.38334509 +1  119.4657938 +1    0.2449805 +1    13    12     5
  C     1.39798209 +1  119.4358396 +1   -0.1229246 +1    14    13    12
  C     1.35812550 +1  115.4270013 +1 -171.8520711 +1     5     1    12
  C     1.34530645 +1   73.3621525 +1  161.4230357 +1    10     4     1
  C     1.30042872 +1   27.0252921 +1 -172.0280237 +1     8     4     1
  C     1.37257889 +1  125.2408158 +1 -138.6507030 +1     7     1     2
  C     1.41679817 +1  120.9191766 +1  170.5219248 +1    19     7     1
  C     1.38349138 +1  119.4616562 +1   -0.2217908 +1    20    19     7
  C     1.39801049 +1  119.4216495 +1    0.3312941 +1    21    20    19
  C     1.35834236 +1  115.5309972 +1  170.6666285 +1     7     1    19
  O     2.23715851 +1   96.2682954 +1   59.6716491 +1     3     1     2
  O     1.35305339 +1  121.9309107 +1  153.4204623 +1     9     2     1
  C     1.20965007 +1   26.6490635 +1 -179.4328548 +1    24     3     1
  H     1.09025727 +1  118.6083246 +1  179.7062363 +1    13    12    14
  H     1.08641207 +1  120.7622862 +1  179.5087514 +1    15    14    13
  H     1.10858240 +1  115.9649484 +1   -6.4156425 +1    16     5     1
  H     1.09026919 +1  118.6160088 +1 -179.5982163 +1    20    19    21
  H     1.08713615 +1  120.7941786 +1 -179.5123027 +1    22    21    20
  H     1.10816686 +1  115.9667157 +1    7.8581842 +1    23     7     1
  H     1.07342243 +1  155.8119304 +1 -178.0778234 +1    10     4    17
  H     1.07347327 +1  130.8118520 +1 -178.9628205 +1    17    10     4
  H     0.98740219 +1  113.9326559 +1    2.6060329 +1    25     9     2
  H     1.09092031 +1  120.3904232 +1  179.8036184 +1    14    13    15
  H     1.09103652 +1  120.3950097 +1 -179.8192074 +1    21    20    22