PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
geo2i (iacger)
5948 GeO2I (IACGER)
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ΔHf: -108.6 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.
PM7
GeO2I (IACGER)
H=-108.6 HR=PW91D
Ge 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.45779433 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.85840435 +1 100.0122185 +1 0.0000000 +0 1 2 0
O 1.85669452 +1 100.1586598 +1 88.3309992 +1 1 2 3
C 2.32873606 +1 167.4980572 +1 63.4183521 +1 3 1 2
C 1.25895289 +1 133.2834322 +1 22.8620990 +1 3 1 5
C 1.39991966 +1 121.9726416 +1 9.2845625 +1 6 3 1
C 1.25798776 +1 133.3755364 +1 -85.5946422 +1 4 1 2
C 1.49384728 +1 115.7784448 +1 170.0765213 +1 8 4 1
H 1.09714231 +1 141.7273895 +1 17.1698186 +1 5 3 1
H 1.10349640 +1 91.1969953 +1 -121.7814029 +1 5 3 10
H 1.10242023 +1 97.3072121 +1 -106.4928630 +1 5 3 11
H 1.08097847 +1 119.5635824 +1 -179.5375768 +1 7 6 3
H 1.09871906 +1 111.8534989 +1 131.9128366 +1 9 8 4
H 1.10244565 +1 111.7987737 +1 -121.1291797 +1 9 8 14
H 1.10223006 +1 110.5096085 +1 -119.1195638 +1 9 8 15