PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
mn(ii)(nh3)6r
3238 Mn(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 SEXTET PM7
Mn(II)(NH3)6
<Mn-N> GR=PW91D
Mn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.16240500 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.07531221 +1 89.9932700 +1 0.0000000 +0 1 2 0
N 2.09708652 +1 89.4142393 +1 177.8895587 +1 1 3 2
N 2.07380565 +1 91.1478254 +1 178.1963755 +1 1 2 3
N 2.07609366 +1 88.5809121 +1 -88.9516679 +1 1 2 5
H 1.03085056 +1 112.1116122 +1 53.6174911 +1 6 1 2
H 1.03055021 +1 112.3495304 +1 -119.5645150 +1 6 1 7
H 1.03026345 +1 112.7764448 +1 -2.4058548 +1 5 1 2
H 1.03076234 +1 112.0787903 +1 -120.1215292 +1 5 1 9
H 1.03039461 +1 112.6988847 +1 -115.7037196 +1 4 1 6
H 1.03000612 +1 112.9462247 +1 120.1026345 +1 4 1 11
H 1.03036207 +1 112.7805846 +1 -101.3592157 +1 3 1 2
H 1.03087151 +1 112.1077956 +1 -119.9658204 +1 3 1 13
H 1.02697356 +1 112.4186106 +1 35.7349087 +1 2 1 3
H 1.02676235 +1 113.0252945 +1 -120.1751041 +1 2 1 15
N 2.07420203 +1 86.8085985 +1 179.6526099 +1 1 2 6
H 1.03041010 +1 112.8890634 +1 174.0861956 +1 17 1 2
H 1.03052439 +1 112.2490195 +1 -120.2716369 +1 17 1 18
H 1.02685277 +1 112.5980317 +1 -120.2803710 +1 2 1 16
H 1.03052344 +1 112.4136707 +1 -119.8175224 +1 3 1 14
H 1.03033445 +1 112.5313114 +1 119.9273823 +1 4 1 12
H 1.03064003 +1 112.5359763 +1 -119.5686828 +1 5 1 10
H 1.03024013 +1 113.0407335 +1 -120.2505643 +1 6 1 8
H 1.03047215 +1 112.2334799 +1 -119.3777846 +1 17 1 19