PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cis-sr(ii)(h2o)4.cl2r
4535 cis-Sr(II)(H2O)4.Cl2 (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.Cl2
<Sr-Cl> <Sr-O><> <><><> <><><> <><Cl-Sr-Cl> GR=PW91D
Sr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cl 2.78528000 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.62107600 +1 71.7427000 +1 0.0000000 +0 1 2 0
O 2.16982595 +1 67.4449237 +1 105.2862131 +1 1 2 3
O 2.15454553 +1 71.8944611 +1 130.6761606 +1 1 2 4
Cl 2.64746331 +1 117.2911010 +1 63.7251972 +1 1 2 5
O 2.19592565 +1 172.0730207 +1 163.9577503 +1 1 2 6
H 0.99796001 +1 107.0596215 +1 -147.5705276 +1 7 1 2
H 0.96089197 +1 124.0905296 +1 -120.5657505 +1 7 1 8
H 1.00764664 +1 107.0190622 +1 9.7333702 +1 4 1 2
H 0.95922501 +1 125.4106366 +1 -122.3394148 +1 4 1 10
H 0.96773989 +1 104.0370366 +1 -8.6077140 +1 3 1 2
H 0.96654666 +1 104.0614609 +1 -110.3942756 +1 3 1 12
H 0.97791723 +1 113.8392424 +1 120.2353320 +1 5 1 2
H 0.98381721 +1 113.4357334 +1 -120.2148438 +1 5 1 14