PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
as(v)c3o (asoxca)
3988 As(V)C3O (ASOXCA)
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ΔHf: -30.8 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)C3O (ASOXCA)
H=-30.8 HR=PW91D
As 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.59836487 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.93682509 +1 113.1678786 +1 0.0000000 +0 1 2 0
C 1.93682922 +1 113.0951025 +1 -119.9130804 +1 1 2 3
C 1.93627979 +1 113.2647660 +1 -119.9759391 +1 1 2 4
H 1.10352965 +1 111.1652228 +1 -52.7098717 +1 3 1 2
H 1.09972928 +1 112.5159075 +1 -120.6456765 +1 3 1 6
H 1.10240367 +1 111.6453212 +1 -121.1403287 +1 3 1 7
H 1.10299881 +1 111.3823673 +1 58.2084581 +1 4 1 2
H 1.09975132 +1 112.4860688 +1 120.8971761 +1 4 1 9
H 1.10288179 +1 111.4367559 +1 120.8732216 +1 4 1 10
H 1.10304167 +1 111.3679618 +1 58.3950292 +1 5 1 2
H 1.09986608 +1 112.4783042 +1 120.8518083 +1 5 1 12
H 1.10286281 +1 111.4778323 +1 120.9146808 +1 5 1 13