PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sc(ii)(h2o)6r
2819 Sc(II)(H2O)6 (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 PM7
Sc(II)(H2O)6
<Sc-O> GR=PW91D
Sc 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.28258700 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.32266286 +1 72.9449739 +1 0.0000000 +0 1 2 0
O 2.41394758 +1 97.8541653 +1 104.6973007 +1 1 2 3
O 2.26015046 +1 91.8647643 +1 91.9292675 +1 1 2 4
O 2.39408266 +1 106.2133159 +1 69.7415926 +1 1 2 5
O 2.26489981 +1 96.1520700 +1 -160.0567452 +1 1 6 2
H 0.98177777 +1 124.4689110 +1 -26.1302016 +1 2 1 3
H 0.98283767 +1 127.7714146 +1 -174.1727851 +1 2 1 8
H 0.98631825 +1 118.7160282 +1 107.4272180 +1 7 1 3
H 0.98157419 +1 132.7099394 +1 168.8328574 +1 7 1 10
H 0.98104449 +1 125.2745999 +1 -44.1603407 +1 4 1 2
H 0.97974756 +1 126.5145997 +1 158.4068142 +1 4 1 12
H 0.98053869 +1 126.5602266 +1 -177.4857698 +1 6 1 2
H 0.98149373 +1 125.9512575 +1 -162.0777196 +1 6 1 14
H 0.98254252 +1 123.5437301 +1 146.2607092 +1 3 1 2
H 0.98024099 +1 128.2201246 +1 163.9336722 +1 3 1 16
H 0.98596569 +1 119.1269117 +1 104.1685491 +1 5 1 2
H 0.98165868 +1 132.9639446 +1 177.4411305 +1 5 1 18