Accuracy
h3zn(ox)3
3742 H3Zn(Ox)3
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Geometry predicted using PM7
ΔHf: -618.9 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.
CHARGE=-1 PM7
H3Zn(Ox)3
H=-618.9 HR=PW91D
Zn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.84354141 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 3.52710497 +1 64.2132781 +1 0.0000000 +0 1 2 0
O 3.42750472 +1 179.9951351 +1 -74.5119222 +1 1 2 3
O 1.94610434 +1 123.1805897 +1 -108.9385271 +1 1 2 4
O 1.86847767 +1 114.9710834 +1 -144.1657937 +1 1 2 5
O 2.15012950 +1 106.3538574 +1 -123.5473108 +1 1 2 6
C 1.27573068 +1 123.3442670 +1 -24.6071074 +1 2 1 3
C 1.20145352 +1 52.2459572 +1 52.1330534 +1 3 1 2
C 1.27194140 +1 124.5985438 +1 156.0025544 +1 6 1 2
C 1.20384502 +1 57.8664056 +1 155.3487364 +1 4 1 2
C 1.26811306 +1 116.0288478 +1 91.6194338 +1 5 1 2
C 1.22561102 +1 104.2368993 +1 -119.9124926 +1 7 1 2
O 1.20338578 +1 129.6025172 +1 -161.7291472 +1 12 5 1
O 1.33173932 +1 120.6173429 +1 -173.2095930 +1 13 7 1
O 1.20963529 +1 125.9722526 +1 -171.9802452 +1 8 2 1
O 1.35090654 +1 123.0385832 +1 108.1858512 +1 9 3 1
O 1.20931194 +1 126.3107198 +1 -173.0452662 +1 10 6 1
O 1.34864115 +1 122.5606119 +1 109.6766683 +1 11 4 1
H 0.99408271 +1 113.7913798 +1 3.5614786 +1 15 13 7
H 0.99616049 +1 112.9158341 +1 -26.6053423 +1 17 9 3
H 0.99153339 +1 113.3708426 +1 -18.3500363 +1 19 11 4