Accuracy
re(ii)(nh3)6r
7421 Re(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 RELSCF=100 PM7
Re(II)(NH3)6
<Re-N> GR=PW91D
Re 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.26555200 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.48199718 +1 90.5994718 +1 0.0000000 +0 1 2 0
N 2.21666363 +1 89.3810203 +1 179.8715256 +1 1 3 2
N 2.48575765 +1 90.4769585 +1 179.8436361 +1 1 2 3
N 2.48972898 +1 88.5274991 +1 -90.4078304 +1 1 2 5
H 1.01387188 +1 112.1511989 +1 60.3027019 +1 6 1 2
H 1.01384604 +1 112.3953797 +1 -119.9788826 +1 6 1 7
H 1.01344982 +1 112.8485000 +1 32.2000754 +1 5 1 2
H 1.01414022 +1 111.6156249 +1 -119.8209707 +1 5 1 9
H 1.02158513 +1 112.0270015 +1 -34.6833002 +1 4 1 3
H 1.02174517 +1 112.1057082 +1 119.9766400 +1 4 1 11
H 1.01344876 +1 112.7800557 +1 -142.9385688 +1 3 1 2
H 1.01407180 +1 111.7466159 +1 -119.8517269 +1 3 1 13
H 1.01867252 +1 111.9576477 +1 34.6013533 +1 2 1 3
H 1.01905442 +1 111.7339552 +1 -120.0034673 +1 2 1 15
N 2.47533693 +1 89.0683064 +1 -179.7366763 +1 1 2 6
H 1.01331759 +1 112.7075855 +1 164.6419959 +1 17 1 2
H 1.01373079 +1 112.5873758 +1 -120.0847912 +1 17 1 18
H 1.01883376 +1 111.8581917 +1 -119.9236453 +1 2 1 16
H 1.01339130 +1 112.8744912 +1 -119.8760944 +1 3 1 14
H 1.02167374 +1 112.0449991 +1 120.0085737 +1 4 1 12
H 1.01334959 +1 113.0050420 +1 -119.8140832 +1 5 1 10
H 1.01324864 +1 112.9168764 +1 -120.1123697 +1 6 1 8
H 1.01401330 +1 111.9974109 +1 -120.0305756 +1 17 1 19