PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
zn(ii)o5 (acaczm01)
3730 Zn(II)O5 (ACACZM01)
(Previous)
(Back)
(Next)
ΔHf: -262.1 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)O5 (ACACZM01)
H=-262.1 HR=PW91D
Zn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 3.31486633 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.91068873 +1 54.4989265 +1 0.0000000 +0 1 2 0
O 1.89380284 +1 119.0392849 +1 78.9932803 +1 1 2 3
C 1.25428481 +1 122.0102201 +1 -57.1620668 +1 4 1 2
C 4.14082892 +1 118.8175155 +1 168.3511008 +1 1 2 4
C 1.50346518 +1 19.9343499 +1 -45.4236378 +1 6 1 2
C 1.40244352 +1 119.7443522 +1 179.3385792 +1 7 6 1
C 2.51473870 +1 156.6873042 +1 -178.1516377 +1 8 7 6
C 1.39535015 +1 125.7240304 +1 -1.5515311 +1 8 7 9
O 1.25420284 +1 114.1128788 +1 -179.9878453 +1 7 6 8
O 1.26159526 +1 125.6284534 +1 -1.0135812 +1 10 8 7
H 2.43777094 +1 170.3185729 +1 -123.8242418 +1 3 1 2
H 1.77663239 +1 95.7688684 +1 135.6752029 +1 13 3 2
H 1.77028124 +1 87.1062162 +1 -59.5288871 +1 13 3 14
H 2.12811938 +1 153.1819779 +1 -1.2424270 +1 5 4 1
H 2.15715972 +1 124.6941714 +1 151.3541707 +1 5 4 16
H 1.77449310 +1 65.7613052 +1 109.4687217 +1 17 5 4
H 1.77471413 +1 59.9978791 +1 -75.1562638 +1 18 17 5
H 1.09799167 +1 119.8360972 +1 -68.6410064 +1 6 1 7
H 1.09813851 +1 119.8590554 +1 137.3974918 +1 6 1 20
H 1.10135015 +1 91.5095654 +1 111.3241041 +1 6 1 21
H 1.08593857 +1 117.0311198 +1 179.7761115 +1 8 7 10
H 1.10236290 +1 140.1678594 +1 -4.5265039 +1 9 8 7
H 1.09933187 +1 95.9770707 +1 126.2016712 +1 9 8 24
H 1.09770404 +1 94.9296271 +1 108.5399206 +1 9 8 25
H 0.96202847 +1 51.5854594 +1 5.6691717 +1 2 1 3
H 0.96303396 +1 50.2979484 +1 175.2913490 +1 2 1 27
C 1.10065444 +1 36.5188638 +1 60.7272952 +1 15 13 3
C 1.26271449 +1 121.6580864 +1 4.7113207 +1 3 1 4
C 1.08628498 +1 35.9860704 +1 3.0302054 +1 16 5 4
C 1.10144912 +1 36.1270194 +1 37.8200733 +1 19 18 17