Accuracy
as(iii)brs2(plus) (edtcas)
4259 As(III)BrS2(+) (EDTCAS)
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Geometry predicted using PM7
ΔHf: 146.0 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
As(III)BrS2(+) (EDTCAS)
H=146.0 HR=PW91D
As 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Br 2.22140385 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.35228970 +1 105.8020246 +1 0.0000000 +0 1 2 0
S 2.35161861 +1 105.9912805 +1 -79.9653106 +1 1 2 3
N 2.76449571 +1 109.5550391 +1 -110.9786355 +1 3 1 2
C 1.29945532 +1 31.6881389 +1 8.0577113 +1 5 3 1
C 1.48689080 +1 154.3858411 +1 -0.9728501 +1 5 3 6
C 1.52289819 +1 110.4670810 +1 89.9428156 +1 7 5 3
C 1.48686286 +1 91.0832816 +1 -179.5370552 +1 5 3 7
C 1.52279013 +1 110.4845253 +1 89.5361125 +1 9 5 3
H 1.11708250 +1 111.0225405 +1 -123.7703123 +1 7 5 8
H 1.12033806 +1 108.4200412 +1 -114.8190819 +1 7 5 11
H 1.10478044 +1 110.4987238 +1 178.8412504 +1 8 7 5
H 1.09879410 +1 112.8274586 +1 -119.1033567 +1 8 7 13
H 1.09851361 +1 113.1438360 +1 -122.0390442 +1 8 7 14
H 1.12020837 +1 108.3992484 +1 121.4515622 +1 9 5 10
H 1.11696905 +1 110.9839834 +1 114.8452579 +1 9 5 16
H 1.09879478 +1 112.8384014 +1 59.3635550 +1 10 9 5
H 1.09865852 +1 113.1484914 +1 -122.0659804 +1 10 9 18
H 1.10478497 +1 110.5004447 +1 -118.8738385 +1 10 9 19