PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
zn(ii)(en)3r
3722 Zn(II)(En)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=2 PM7
Zn(II)(En)3
<Zn-N> GR=PW91D
Zn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.26642900 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.15939930 +1 80.9546266 +1 0.0000000 +0 1 2 0
N 2.15915442 +1 91.0615465 +1 94.2391762 +1 1 2 3
N 2.16836175 +1 170.7960982 +1 -45.5181072 +1 1 2 4
N 2.15753939 +1 90.9443455 +1 -173.7676112 +1 1 2 3
N 2.16194368 +1 93.9144489 +1 82.5170493 +1 1 2 6
C 1.49925039 +1 108.7020909 +1 15.1069978 +1 3 1 2
C 1.49479075 +1 105.9702452 +1 14.7310630 +1 2 1 3
C 1.49846120 +1 107.1428753 +1 60.7093167 +1 5 1 2
C 1.49853146 +1 107.4435900 +1 -158.7800906 +1 4 1 2
C 1.49862124 +1 107.4841768 +1 -76.3831040 +1 7 1 2
C 1.49835780 +1 107.4001271 +1 109.0886513 +1 6 1 2
H 1.11369054 +1 109.0813849 +1 78.6624731 +1 8 3 1
H 1.11366670 +1 109.1946046 +1 79.6419980 +1 9 2 1
H 1.11395994 +1 109.1451818 +1 79.9982236 +1 10 5 1
H 1.11388052 +1 109.1570698 +1 80.0206164 +1 11 4 1
H 1.11408685 +1 109.1154907 +1 80.4407979 +1 12 7 1
H 1.11394003 +1 109.1658119 +1 79.4899732 +1 13 6 1
H 1.11746284 +1 112.0873455 +1 117.1078728 +1 13 6 19
H 1.11769772 +1 111.8314814 +1 116.8494906 +1 8 3 14
H 1.11725458 +1 112.1024525 +1 117.1499769 +1 12 7 18
H 1.11771763 +1 112.2211891 +1 117.1028454 +1 9 2 15
H 1.11744847 +1 112.0972358 +1 117.0703381 +1 10 5 16
H 1.11740810 +1 112.0781161 +1 117.0898647 +1 11 4 17
H 1.01857630 +1 112.3725795 +1 120.5279352 +1 2 1 9
H 1.02096602 +1 111.4711699 +1 121.1458863 +1 3 1 8
H 1.02075252 +1 112.1515288 +1 120.7724738 +1 5 1 10
H 1.02068162 +1 111.8354847 +1 120.8531805 +1 4 1 11
H 1.02055203 +1 112.1718318 +1 120.9694925 +1 6 1 13
H 1.02073072 +1 111.8826874 +1 120.7522814 +1 7 1 12
H 1.01853700 +1 111.0217105 +1 119.6310379 +1 2 1 26
H 1.02071378 +1 110.8741075 +1 118.9469012 +1 7 1 31
H 1.02088340 +1 110.4657145 +1 118.2344830 +1 3 1 27
H 1.02057400 +1 110.8624812 +1 118.8238526 +1 4 1 29
H 1.02070526 +1 110.9814996 +1 119.0593728 +1 5 1 28
H 1.02079079 +1 110.5414482 +1 118.9469930 +1 6 1 30