PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
y(ii)(nh3)6r
4555 Y(II)(NH3)6 (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 UHF SHIFT=80 PM7
Y(II)(NH3)6
<Y-N> GR=PW91D
Y 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.58121900 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.60665825 +1 91.8409820 +1 0.0000000 +0 1 2 0
N 2.61098454 +1 88.8745444 +1 179.1789657 +1 1 3 2
N 2.60811221 +1 89.2348337 +1 179.7887153 +1 1 2 3
N 2.60523928 +1 91.3027868 +1 -88.0138884 +1 1 2 5
H 1.01018264 +1 111.2998173 +1 14.6940510 +1 6 1 2
H 1.01023427 +1 111.0058575 +1 -119.9011897 +1 6 1 7
H 1.01020334 +1 111.0256221 +1 69.3619586 +1 5 1 2
H 1.01026273 +1 111.2578287 +1 -120.0186887 +1 5 1 9
H 1.00991021 +1 111.2297377 +1 -68.7241393 +1 4 1 3
H 1.01027579 +1 111.0519512 +1 120.0012993 +1 4 1 11
H 1.01025380 +1 111.1773365 +1 -133.0681346 +1 3 1 2
H 1.01019375 +1 110.9749213 +1 -119.9190157 +1 3 1 13
H 1.01017771 +1 111.2161108 +1 10.9021695 +1 2 1 3
H 1.01008522 +1 111.1588542 +1 -119.9226578 +1 2 1 15
N 2.60646875 +1 89.0782412 +1 -179.7947309 +1 1 2 6
H 1.01008366 +1 111.1403443 +1 168.0493175 +1 17 1 2
H 1.01040083 +1 111.3483467 +1 -120.1632511 +1 17 1 18
H 1.01029531 +1 111.1365706 +1 -119.9923648 +1 2 1 16
H 1.01019464 +1 111.3336199 +1 -119.9203654 +1 3 1 14
H 1.00993608 +1 111.2064979 +1 119.9962465 +1 4 1 12
H 1.00996504 +1 111.2060403 +1 -120.1587348 +1 5 1 10
H 1.01036648 +1 111.1980760 +1 -119.9571575 +1 6 1 8
H 1.01023767 +1 110.9956905 +1 -120.0378942 +1 17 1 19