PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
fe(ii)(nh3)6r
3325 Fe(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 SYMMETRY PM7
Fe(II)(NH3)6
<Fe-N> GR=PW91D GWT=0.1666
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.10328100 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.10328100 +0 91.6002461 +1 0.0000000 +0 1 2 0
N 2.10328100 +0 91.0108067 +1 -179.5643402 +1 1 3 2
N 2.10328100 +0 88.7197847 +1 -179.5484275 +1 1 2 3
N 2.10328100 +0 89.9313757 +1 -91.0045276 +1 1 2 5
H 2.10328100 +0 94.6923721 +1 41.5120814 +1 6 1 2
H 0.99978597 +1 126.5860301 +1 -90.9007293 +1 6 1 7
H 0.99319743 +1 123.4269920 +1 -45.4090235 +1 5 1 2
H 3.05979570 +1 89.7265113 +1 -9.6891213 +1 5 1 9
H 1.02191551 +1 113.8769759 +1 -137.0082274 +1 4 1 5
H 1.02916104 +1 109.0317246 +1 118.1940428 +1 4 1 11
H 1.02671223 +1 111.5726058 +1 128.7754850 +1 3 1 2
H 1.02472568 +1 113.5672001 +1 -119.0042670 +1 3 1 13
H 1.01980198 +1 115.9744914 +1 21.6348938 +1 2 1 3
H 1.02811550 +1 111.4662180 +1 -122.2202209 +1 2 1 15
N 2.07547076 +1 90.0723899 +1 179.0209076 +1 1 2 6
H 1.02396988 +1 114.4849183 +1 171.3546257 +1 17 1 2
H 1.02329513 +1 114.5922673 +1 -122.7697055 +1 17 1 18
H 1.02680348 +1 110.1995252 +1 -116.6617135 +1 2 1 16
H 1.02421769 +1 113.9107755 +1 -121.4216176 +1 3 1 14
H 1.02124416 +1 115.0659204 +1 118.7899532 +1 4 1 12
H 0.99139044 +1 125.0248314 +1 -167.0036299 +1 5 1 10
H 1.00318663 +1 121.7432378 +1 -179.1906863 +1 6 1 8
H 1.03167367 +1 109.5954884 +1 -118.9702325 +1 17 1 19