Accuracy
cis-sr(ii)(h2o)4.br2r
4542 cis-Sr(II)(H2O)4.Br2 (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.
PM7
cis-Sr(II)(H2O)4.Br2
<Sr-Br> <Sr-O><> <><><> <><><> <><Br-Sr-Br> GR=PW91D
Sr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Br 2.93619200 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.61007700 +1 72.1064934 +1 0.0000000 +0 1 2 0
O 2.17216675 +1 71.7645804 +1 70.6581557 +1 1 2 3
O 2.16117171 +1 71.4535888 +1 154.0011054 +1 1 2 4
Br 2.58894451 +1 118.7748740 +1 71.0664928 +1 1 2 5
O 2.21365223 +1 160.6969416 +1 -142.5460433 +1 1 2 6
H 0.96706017 +1 120.9038724 +1 -133.3695968 +1 7 1 2
H 0.97639449 +1 114.2629938 +1 -124.8410722 +1 7 1 8
H 0.98297641 +1 115.2655913 +1 26.0120198 +1 4 1 2
H 0.97774856 +1 113.2074250 +1 -118.2017634 +1 4 1 10
H 0.96972128 +1 106.6359339 +1 -17.8787504 +1 3 1 2
H 0.96487186 +1 110.6288889 +1 -113.8269317 +1 3 1 12
H 0.97181272 +1 118.3921269 +1 117.4591717 +1 5 1 2
H 0.98430203 +1 117.0297081 +1 -126.6532185 +1 5 1 14