Accuracy
cu(i)(h2o)4r
3627 Cu(I)(H2O)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.
PULAY SHIFT=80 CHARGE=1 PM7
Cu(I)(H2O)4
<Cu-O> <Cu-O'> GR=PW91D
Cu 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.60235500 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.95478800 +1 68.4631088 +1 0.0000000 +0 1 2 0
O 2.19923140 +1 66.1054275 +1 -89.3246469 +1 1 2 3
O 2.44931795 +1 70.9362852 +1 -140.4056990 +1 1 4 2
H 0.96520893 +1 105.0847958 +1 -27.1025148 +1 2 1 3
H 0.96212418 +1 131.3870815 +1 -127.8937869 +1 2 1 6
H 0.96630271 +1 103.3227965 +1 -13.3819078 +1 5 1 4
H 0.96339737 +1 124.5649685 +1 -120.3919041 +1 5 1 8
H 0.99856207 +1 104.2922820 +1 175.9647567 +1 3 1 2
H 0.99650218 +1 102.2411724 +1 103.3455626 +1 3 1 10
H 0.98967874 +1 94.4644012 +1 0.8849144 +1 4 1 2
H 0.97142815 +1 111.5497251 +1 -106.3285152 +1 4 1 12