PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
y(ii)(h2o)6
4568 Y(II)(H2O)6
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ΔHf: -50.6 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.
CHARGE=2 UHF RELSCF=100 PM7
Y(II)(H2O)6
H=-50.6 HR=PW91D
Y 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.24879412 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.26041322 +1 108.6851683 +1 0.0000000 +0 1 2 0
O 2.25915233 +1 107.1269384 +1 116.9527392 +1 1 2 3
O 2.25150717 +1 71.7511884 +1 63.1570686 +1 1 2 4
O 2.25352921 +1 71.9284522 +1 117.2623789 +1 1 2 5
O 2.25887329 +1 109.5987603 +1 -179.3668699 +1 1 6 2
H 0.99068823 +1 124.1043510 +1 -62.4147699 +1 2 1 3
H 1.01004610 +1 109.5027777 +1 125.6943041 +1 2 1 8
H 1.00753286 +1 109.6814951 +1 116.4014696 +1 7 1 3
H 0.98863423 +1 125.0936492 +1 126.8836288 +1 7 1 10
H 0.98949239 +1 124.1404508 +1 -61.0973522 +1 4 1 2
H 1.00826959 +1 109.6066861 +1 125.8370957 +1 4 1 12
H 0.98950400 +1 124.9326834 +1 -113.3621394 +1 6 1 2
H 1.00748576 +1 110.4190569 +1 -127.9074712 +1 6 1 14
H 0.98828210 +1 124.6545988 +1 51.4670788 +1 3 1 2
H 1.00594875 +1 110.3749874 +1 127.5723866 +1 3 1 16
H 0.98970904 +1 125.1264176 +1 126.1618086 +1 5 1 2
H 1.00968155 +1 109.3694352 +1 -126.7559834 +1 5 1 18