PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
w(ii)(nh3)6r
7352 W(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.
UHF SHIFT=80 PULAY CHARGE=2 UHF SYMMETRY PM7
W(II)(NH3)6
<W-N> GR=PW91D
W 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.37365700 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.37365700 +0 89.0386535 +1 0.0000000 +0 1 2 0
N 2.37365700 +0 90.1173617 +1 -179.5185802 +1 1 3 2
N 2.37365700 +0 91.2442822 +1 -179.4579730 +1 1 2 3
N 2.37365700 +0 89.6096103 +1 -89.8399914 +1 1 2 5
H 1.00914778 +1 110.7597963 +1 76.3469053 +1 6 1 2
H 1.00891196 +1 111.7080640 +1 -119.6339597 +1 6 1 7
H 1.01233752 +1 111.9416045 +1 16.6200914 +1 5 1 2
H 1.01238899 +1 111.4891587 +1 -120.5079882 +1 5 1 9
H 1.00890737 +1 112.2353791 +1 -169.8559218 +1 4 1 6
H 1.00938275 +1 110.9266784 +1 120.5181429 +1 4 1 11
H 1.01287062 +1 111.3513257 +1 -159.0168661 +1 3 1 2
H 1.01247817 +1 111.7946828 +1 -120.1963330 +1 3 1 13
H 1.00909793 +1 111.7039999 +1 66.7616473 +1 2 1 3
H 1.00929636 +1 110.9283987 +1 -120.1137078 +1 2 1 15
N 2.37365700 +0 90.3469809 +1 179.7397682 +1 1 2 6
H 1.00889320 +1 112.0733693 +1 -170.0218738 +1 17 1 2
H 1.00906254 +1 110.8087819 +1 -120.1729506 +1 17 1 18
H 1.00883289 +1 111.3071690 +1 -119.5987926 +1 2 1 16
H 1.01267788 +1 111.1306698 +1 -120.0045296 +1 3 1 14
H 1.00930143 +1 110.7543865 +1 119.1557072 +1 4 1 12
H 1.01327210 +1 110.8890527 +1 -119.5889588 +1 5 1 10
H 1.00937259 +1 111.5519480 +1 -120.6038974 +1 6 1 8
H 1.00942380 +1 111.0168264 +1 -119.3421908 +1 17 1 19