Accuracy
cis-Sr(II)(H2O)4.Br2
4541 cis-Sr(II)(H2O)4.Br2
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Geometry predicted using PM7
ΔHf: -357.5 kcal/mol, 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.
Dipole: 5.4 Debye, 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
H=-357.5 HR=PW91D D=5.4 DR=PW91D
Sr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Br 2.63460891 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.22363722 +1 80.1191018 +1 0.0000000 +0 1 2 0
O 2.21299826 +1 78.6669464 +1 75.8224683 +1 1 2 3
O 2.22113803 +1 78.7464394 +1 157.7124107 +1 1 2 4
Br 2.63582643 +1 134.7600437 +1 63.4061937 +1 1 2 5
O 2.21052551 +1 131.4459787 +1 -120.1889933 +1 1 2 6
H 0.97421772 +1 116.2292517 +1 109.0230153 +1 7 1 5
H 0.96993082 +1 112.9702538 +1 -120.5752183 +1 7 1 8
H 0.97515398 +1 115.5544628 +1 25.6113037 +1 4 1 2
H 0.97036307 +1 113.5095379 +1 -120.0266550 +1 4 1 10
H 0.97170906 +1 116.8665788 +1 -15.3249029 +1 3 1 2
H 0.97413048 +1 117.2625368 +1 -126.4761267 +1 3 1 12
H 0.97157084 +1 116.6993053 +1 122.6965572 +1 5 1 2
H 0.97394281 +1 117.3580786 +1 -126.4554147 +1 5 1 14