PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
as(v)o3c (arsacp)
3993 As(V)O3C (ARSACP)
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ΔHf: -79.9 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
As(V)O3C (ARSACP)
H=-79.9 HR=PW91D
As 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.88659266 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.77703779 +1 100.6726323 +1 0.0000000 +0 1 2 0
O 1.56652339 +1 123.6614818 +1 -126.5495688 +1 1 2 3
C 2.80189534 +1 179.9423915 +1 45.0817608 +1 2 1 3
C 1.39289724 +1 59.8855503 +1 -150.7854840 +1 5 2 3
C 1.40311739 +1 120.4047077 +1 82.8181602 +1 2 1 4
O 1.77561128 +1 100.9671081 +1 -126.3391915 +1 1 2 4
H 2.18595790 +1 94.9999079 +1 179.3012614 +1 2 1 7
H 2.15428401 +1 85.8410827 +1 179.6972015 +1 5 2 6
H 1.08854973 +1 94.2212714 +1 -179.9079255 +1 5 10 2
H 1.08829084 +1 119.9517575 +1 179.8996377 +1 6 5 2
H 1.09550178 +1 121.5771283 +1 0.6051409 +1 7 2 1
H 0.96631252 +1 118.3028233 +1 -173.0494548 +1 3 1 2
H 0.96658583 +1 118.2615813 +1 172.0720952 +1 8 1 2
C 1.09613407 +1 33.1731993 +1 179.4231537 +1 9 2 1
C 1.08835927 +1 34.0426897 +1 0.0893674 +1 10 5 2