PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Telluric acid (Te(OH)6)
5742 Telluric acid (Te(OH)6)
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ΔHf: -230.2 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.
KING ITRY=4000 PM7
Telluric acid (Te(OH)6)
H=-230.2 HR=PW91D
Te 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.89254471 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.87913286 +1 84.9062446 +1 0.0000000 +0 1 2 0
O 1.87532183 +1 169.6660011 +1 -92.2729412 +1 1 2 3
O 1.88342671 +1 84.6618840 +1 168.2940105 +1 1 2 3
O 1.88428575 +1 101.4168444 +1 -82.4261702 +1 1 2 5
O 1.88393353 +1 85.9723122 +1 178.0705025 +1 1 2 6
H 0.97919129 +1 117.1422039 +1 -154.8853782 +1 2 1 3
H 0.98702838 +1 115.2927374 +1 -4.3947863 +1 3 1 2
H 0.99152258 +1 114.8341061 +1 -179.7066755 +1 4 1 6
H 0.98575772 +1 115.6165582 +1 -123.5695036 +1 5 1 2
H 0.98301773 +1 115.9753256 +1 -123.8389973 +1 6 1 2
H 0.98197917 +1 116.3773984 +1 -6.8707509 +1 7 1 2