Accuracy
co(iii)(ox)3r
3475 Co(iii)(ox)3 (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=-3 PULAY SHIFT=80 PM7
Co(iii)(ox)3
<Co-O> GR=PW91D
Co 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.94881100 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.97413976 +1 83.9950860 +1 0.0000000 +0 1 2 0
O 1.97240896 +1 95.0687994 +1 -85.6156666 +1 1 2 3
O 1.97519231 +1 83.6609624 +1 -179.0028982 +1 1 4 2
O 1.97225889 +1 94.8826557 +1 178.8070236 +1 1 2 3
O 1.97285943 +1 86.2960643 +1 -83.3665307 +1 1 2 6
C 1.28369088 +1 113.9352979 +1 0.5922606 +1 2 1 3
C 1.28200756 +1 113.1940766 +1 0.1037018 +1 3 1 2
C 1.28241779 +1 113.5596259 +1 178.8565494 +1 4 1 2
C 1.28157509 +1 113.5368623 +1 95.7731697 +1 5 1 6
C 1.28219006 +1 113.5110096 +1 -86.0415553 +1 6 1 2
C 1.28215335 +1 113.5035919 +1 95.9090416 +1 7 1 2
O 1.22459474 +1 123.8862891 +1 179.8393362 +1 12 6 1
O 1.22460431 +1 123.8857640 +1 179.3060791 +1 13 7 1
O 1.22458967 +1 123.8585442 +1 179.9099714 +1 10 4 1
O 1.22469620 +1 123.9614445 +1 179.6392620 +1 11 5 1
O 1.22401845 +1 123.8459380 +1 178.8257468 +1 8 2 1
O 1.22453847 +1 124.0635706 +1 179.1354244 +1 9 3 1