PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
trans (Me2S)2NiBr2 r
4328 trans (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
trans (Me2S)2NiBr2
<Ni-S> <><> <Ni-Br> <Br-Ni-S> GR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.26231700 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.28193914 +1 114.6891097 +1 180.0000000 +0 1 2 0
Br 2.35145900 +1 86.5284760 +1 106.0738015 +1 1 2 3
Br 2.26494674 +1 112.5561754 +1 134.3455995 +1 1 2 4
C 1.83792268 +1 112.8620097 +1 -45.3609885 +1 2 1 5
C 1.83802788 +1 108.6657612 +1 109.0739887 +1 2 1 6
C 1.83194111 +1 110.7074815 +1 -156.9709338 +1 3 1 5
C 1.83263902 +1 108.5480978 +1 108.9445157 +1 3 1 8
H 1.09499113 +1 109.5620917 +1 -63.8028398 +1 6 2 1
H 1.10174521 +1 108.9612347 +1 72.0088038 +1 7 2 1
H 1.09628746 +1 113.3961781 +1 -119.8272629 +1 7 2 11
H 1.09469885 +1 110.8855998 +1 177.2147661 +1 8 3 1
H 1.09861590 +1 113.3776890 +1 -121.7910804 +1 8 3 13
H 1.09530144 +1 110.8358789 +1 -178.0557340 +1 9 3 1
H 1.09612788 +1 112.7711371 +1 119.9338560 +1 6 2 10
H 1.09657316 +1 113.4565888 +1 122.0370187 +1 9 3 15
H 1.09433052 +1 110.7854350 +1 121.2611076 +1 6 2 16
H 1.09460102 +1 110.7603887 +1 -122.1661540 +1 7 2 12
H 1.09827291 +1 109.6436102 +1 -119.1920404 +1 8 3 14
H 1.10164459 +1 109.3800656 +1 119.5529762 +1 9 3 17