PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sr(ii)o8(2plus) (poxkoc)
4507 Sr(II)O8(2+) (POXKOC)
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ΔHf: -212.7 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 PM7
Sr(II)O8(2+) (POXKOC)
H=-212.7 HR=PW91D
Sr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.25951661 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.26844432 +1 79.2410550 +1 0.0000000 +0 1 2 0
O 2.26277420 +1 74.6705101 +1 -74.3836107 +1 1 2 3
O 2.26334108 +1 142.2461732 +1 40.6725730 +1 1 2 4
O 2.26684988 +1 146.5685686 +1 164.3944661 +1 1 2 5
O 2.26488385 +1 77.4652529 +1 -55.4687936 +1 1 2 6
O 2.28083387 +1 106.3254032 +1 139.5164708 +1 1 2 7
O 2.27921109 +1 69.6354594 +1 -63.7601564 +1 1 2 8
H 0.96512595 +1 123.4387795 +1 -61.1713027 +1 2 1 3
H 0.96600380 +1 123.2296160 +1 144.6137760 +1 2 1 10
H 0.96871112 +1 119.3067134 +1 -171.8087539 +1 3 1 2
H 0.96270898 +1 128.2739628 +1 -146.4904340 +1 3 1 12
H 0.96754798 +1 118.9552219 +1 80.3711168 +1 4 1 2
H 0.96201422 +1 134.8842408 +1 -173.5504186 +1 4 1 14
H 0.96806223 +1 120.7363416 +1 162.1271030 +1 5 1 2
H 0.96439256 +1 125.4447048 +1 143.6064838 +1 5 1 16
H 0.96403370 +1 130.2391652 +1 -62.0497728 +1 6 1 2
H 0.96634218 +1 120.7833041 +1 156.1907951 +1 6 1 18
H 0.96367043 +1 131.5858150 +1 -126.8027773 +1 7 1 2
H 0.96679382 +1 119.8691479 +1 -157.0885219 +1 7 1 20
H 0.96589308 +1 122.0852634 +1 -39.0076978 +1 8 1 2
H 0.96459525 +1 129.5692373 +1 156.7991403 +1 8 1 22
H 0.96142685 +1 133.1407760 +1 177.3529907 +1 9 1 2
H 0.96747563 +1 119.7985307 +1 -166.5359437 +1 9 1 24