PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ni(ii)(h2s)4r
3577 Ni(II)(H2S)4 (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 SYMMETRY PM7
Ni(II)(H2S)4
<Ni-S> GR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.26780200 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.26780200 +0 89.2373472 +1 0.0000000 +0 1 2 0
S 2.26780200 +0 172.1960341 +1 22.0610656 +1 1 2 3
S 2.26780200 +0 97.7979054 +1 -173.9261298 +1 1 2 3
H 1.35459486 +1 117.5684299 +1 130.5224201 +1 2 1 3
H 1.35604832 +1 116.1226599 +1 114.0131763 +1 2 1 6
H 1.35590555 +1 117.4448434 +1 -18.1979304 +1 3 1 2
H 1.35683086 +1 112.8378296 +1 111.0209216 +1 3 1 8
H 1.35573969 +1 117.8278070 +1 148.9749325 +1 4 1 2
H 1.35702168 +1 112.8158991 +1 110.9410238 +1 4 1 10
H 1.35485458 +1 116.6005047 +1 -51.0093044 +1 5 1 2
H 1.35547133 +1 115.7853535 +1 112.9895553 +1 5 1 12