Accuracy
cr(ii)(nh3)6r
3140 Cr(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
Cr(II)(NH3)6
<Cr-N> GR=PW91D
Cr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.21409000 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.25717656 +1 90.7383087 +1 0.0000000 +0 1 2 0
N 2.24497594 +1 89.4839284 +1 -179.8837957 +1 1 3 2
N 2.25936729 +1 89.5696367 +1 179.8481782 +1 1 2 3
N 2.23482355 +1 96.6600022 +1 -91.8805844 +1 1 2 5
H 1.02261977 +1 112.8852275 +1 99.8758606 +1 6 1 2
H 1.02407851 +1 109.3922361 +1 -117.2117752 +1 6 1 7
H 1.02112391 +1 113.0849765 +1 13.0497627 +1 5 1 2
H 1.02145689 +1 111.4188634 +1 -118.6472796 +1 5 1 9
H 1.02191254 +1 114.4844977 +1 -172.6641310 +1 4 1 5
H 1.02160191 +1 116.3749496 +1 123.7639969 +1 4 1 11
H 1.02165350 +1 111.3669719 +1 -74.8071399 +1 3 1 2
H 1.02149840 +1 112.3759772 +1 -118.0828623 +1 3 1 13
H 1.02280569 +1 116.5225093 +1 49.0220050 +1 2 1 3
H 1.02561704 +1 108.3600112 +1 -118.7772374 +1 2 1 15
N 2.23467511 +1 83.5055107 +1 179.9397119 +1 1 2 6
H 1.02451352 +1 108.7582771 +1 -163.6352580 +1 17 1 2
H 1.02270208 +1 113.2163321 +1 -116.9656568 +1 17 1 18
H 1.02291253 +1 114.4410003 +1 -117.4223576 +1 2 1 16
H 1.02021430 +1 115.6191013 +1 -121.3013553 +1 3 1 14
H 1.02428440 +1 108.4582740 +1 118.8087202 +1 4 1 12
H 1.02035915 +1 114.8775043 +1 -120.0465318 +1 5 1 10
H 1.02178607 +1 116.9499149 +1 -119.9373440 +1 6 1 8
H 1.02166921 +1 117.2282929 +1 -123.4186110 +1 17 1 19