PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
geo4br(-) (cutlae)
4255 GeO4Br(-) (CUTLAE)
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ΔHf: -226.6 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=-1 PM7
GeO4Br(-) (CUTLAE)
H=-226.6 HR=PW91D
Br 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Ge 2.33782603 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.78451721 +1 114.1538023 +1 0.0000000 +0 2 1 0
O 1.80303933 +1 94.2876068 +1 91.6535423 +1 2 1 3
O 1.80306482 +1 94.3899516 +1 179.9727233 +1 2 1 4
O 1.78456641 +1 113.8221140 +1 -91.6889717 +1 2 1 5
C 1.32229337 +1 110.7649503 +1 96.4385928 +1 6 2 1
C 1.37925151 +1 124.5534671 +1 179.0446082 +1 7 6 2
C 1.40882738 +1 117.8176156 +1 179.7253906 +1 8 7 6
C 1.38441516 +1 121.3543008 +1 -0.1018914 +1 9 8 7
C 1.40796814 +1 121.4408112 +1 0.0568754 +1 10 9 8
C 1.31602126 +1 110.5659010 +1 -115.7587627 +1 5 2 1
C 1.32245145 +1 110.7760804 +1 96.5080932 +1 3 2 1
C 1.37922992 +1 124.5651716 +1 178.9106580 +1 13 3 2
C 1.40883680 +1 117.8207528 +1 179.7520905 +1 14 13 3
C 1.38439384 +1 121.3436106 +1 -0.0787641 +1 15 14 13
C 1.40783443 +1 121.4532445 +1 0.0586116 +1 16 15 14
C 1.31597215 +1 110.5811993 +1 -116.3176286 +1 4 2 1
H 1.08082070 +1 121.0458566 +1 179.9444093 +1 8 7 9
H 1.08356856 +1 118.6283314 +1 -179.9719551 +1 9 8 10
H 1.08404453 +1 119.9599345 +1 -179.9966009 +1 10 9 11
H 1.08040103 +1 121.1895818 +1 -179.9469538 +1 11 10 9
H 1.08081450 +1 121.0325118 +1 179.9338402 +1 14 13 15
H 1.08357350 +1 118.6370284 +1 -179.9976585 +1 15 14 16
H 1.08409033 +1 119.9462152 +1 179.9855815 +1 16 15 17
H 1.08039745 +1 121.2087376 +1 -179.9766071 +1 17 16 15