Accuracy
cis (Me2S)2NiBr2 r
4324 cis (Me2S)2NiBr2 (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 PM7
cis (Me2S)2NiBr2
<Ni-S> <><S-Ni-S> <Ni-Br> <Br-Ni-S> GR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.28703300 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.27831263 +1 86.3322470 +1 0.0000000 +0 1 2 0
Br 2.33135500 +1 173.7568510 +1 -143.9593653 +1 1 2 3
Br 2.32856353 +1 101.9269895 +1 168.6811779 +1 1 2 3
C 1.83845025 +1 109.5650079 +1 133.2054509 +1 2 1 3
C 1.83890476 +1 108.7730441 +1 107.9545518 +1 2 1 6
C 1.83923916 +1 109.9129952 +1 128.1684256 +1 3 1 2
C 1.83894797 +1 109.8810858 +1 108.7649568 +1 3 1 8
H 1.09661125 +1 109.0060242 +1 -66.6432047 +1 6 2 1
H 1.09639536 +1 109.3012597 +1 61.6608837 +1 7 2 1
H 1.09612533 +1 113.0272169 +1 -119.4242039 +1 7 2 11
H 1.09364438 +1 110.6103196 +1 -179.3791915 +1 8 3 1
H 1.09604039 +1 113.0395176 +1 -121.7843053 +1 8 3 13
H 1.09368065 +1 110.3855397 +1 177.3917813 +1 9 3 1
H 1.09618011 +1 112.9767821 +1 119.2507323 +1 6 2 10
H 1.09607418 +1 113.0281041 +1 121.9356409 +1 9 3 15
H 1.09370915 +1 110.8204917 +1 121.8070716 +1 6 2 16
H 1.09406259 +1 110.5775926 +1 -121.5774174 +1 7 2 12
H 1.09640087 +1 109.1206521 +1 -119.2992705 +1 8 3 14
H 1.09647204 +1 109.2055721 +1 119.3177869 +1 9 3 17