PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
h3zn(ox)3r
3744 H3Zn(Ox)3 (Geo)
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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
<Zn-O> <Zn-O> GR=PW91D
Zn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.02601500 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.36864200 +1 78.9810026 +1 0.0000000 +0 1 2 0
O 4.12344522 +1 152.5390003 +1 15.8212869 +1 1 2 3
O 1.93745871 +1 107.5310490 +1 -174.8576332 +1 1 2 4
O 1.92591238 +1 120.0820012 +1 -134.3984406 +1 1 2 5
O 2.13201752 +1 139.4426797 +1 -125.8812243 +1 1 2 6
C 1.26698939 +1 114.5228927 +1 -12.8368306 +1 2 1 3
C 1.23221033 +1 88.9330317 +1 36.2866658 +1 3 1 2
C 1.26351286 +1 122.9441109 +1 -98.0164207 +1 6 1 2
C 1.20731972 +1 45.8804077 +1 -5.5919827 +1 4 1 2
C 1.26734244 +1 116.1747203 +1 146.1364092 +1 5 1 2
C 1.23488657 +1 101.2205306 +1 -131.3567912 +1 7 1 2
O 1.20435406 +1 130.0898784 +1 -170.4278863 +1 12 5 1
O 1.31935314 +1 121.2685910 +1 -142.5026824 +1 13 7 1
O 1.20508419 +1 130.5949993 +1 169.4424676 +1 8 2 1
O 1.31854337 +1 122.9970151 +1 115.7071922 +1 9 3 1
O 1.22749906 +1 126.2040327 +1 118.2955873 +1 10 6 1
O 1.34657990 +1 119.7220105 +1 -117.1934736 +1 11 4 1
H 1.01685242 +1 112.7261348 +1 13.1781779 +1 15 13 7
H 1.03216017 +1 112.6605683 +1 -19.0436987 +1 17 9 3
H 1.00462558 +1 111.5104478 +1 161.6727667 +1 19 11 4