Accuracy
zn(ii)o2i2 (acaqaw)
6073 Zn(II)O2I2 (ACAQAW)
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Geometry predicted using PM7
ΔHf: -150.1 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.
PM7
Zn(II)O2I2 (ACAQAW)
H=-150.1 HR=PW91D
Zn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.60105410 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.59886300 +1 133.9305111 +1 0.0000000 +0 1 2 0
O 2.09907372 +1 101.9808344 +1 -129.1874940 +1 1 2 3
O 2.10807555 +1 106.1047628 +1 -106.0883885 +1 1 2 4
C 1.24022842 +1 127.6011206 +1 -2.2656417 +1 4 1 2
C 1.23903847 +1 129.4013686 +1 -135.6207326 +1 5 1 2
N 1.38259103 +1 122.1453233 +1 66.7663543 +1 6 4 1
N 1.37796899 +1 119.2736666 +1 175.6083945 +1 6 4 8
N 1.37946018 +1 119.0847752 +1 -125.9167262 +1 7 5 1
N 1.38087998 +1 122.4461820 +1 -176.2131908 +1 7 5 10
H 1.01096864 +1 117.7960260 +1 -9.7950891 +1 8 6 4
H 1.00105677 +1 121.4222288 +1 -151.5926544 +1 8 6 12
H 0.99584381 +1 123.2043652 +1 -168.0344948 +1 9 6 4
H 1.00449957 +1 118.1744585 +1 166.1067790 +1 9 6 14
H 0.99591230 +1 123.0457550 +1 -167.5051581 +1 10 7 5
H 1.00439855 +1 118.0548170 +1 164.2660844 +1 10 7 16
H 1.00016289 +1 121.8379828 +1 -163.3769264 +1 11 7 5
H 1.01020423 +1 118.2340354 +1 154.3818507 +1 11 7 18