PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
bi(iii)s4c (benxun)
8198 Bi(III)S4C (BENXUN)
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ΔHf: -10.8 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
Bi(III)S4C (BENXUN)
H=-10.8 HR=PW91D
Bi 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.78612729 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.91254101 +1 64.0193911 +1 0.0000000 +0 1 2 0
C 2.28138327 +1 93.0782814 +1 87.8092183 +1 1 2 3
S 2.91426879 +1 150.9484819 +1 91.7586543 +1 1 2 4
O 2.51485822 +1 117.4060877 +1 -1.0719242 +1 2 1 3
O 2.69510736 +1 107.7101713 +1 1.2744423 +1 5 1 2
C 1.31861740 +1 40.5254453 +1 0.9081537 +1 6 2 1
C 1.43153293 +1 160.3851085 +1 -0.5611300 +1 6 2 8
C 1.31853442 +1 30.3041869 +1 0.9977599 +1 7 5 1
C 1.43153590 +1 89.5522988 +1 -179.6557931 +1 7 5 10
C 1.39014342 +1 116.4135777 +1 -136.3145771 +1 4 1 2
C 1.39658528 +1 119.0066296 +1 -179.9964404 +1 12 4 1
C 1.39362915 +1 120.2373297 +1 0.0195631 +1 13 12 4
C 1.39290552 +1 119.9398154 +1 0.0283477 +1 14 13 12
C 1.39730282 +1 120.3056851 +1 -0.0314885 +1 15 14 13
H 1.09522058 +1 110.9279534 +1 62.6256039 +1 9 6 2
H 1.09553121 +1 110.8886135 +1 -124.2391615 +1 9 6 17
H 1.09865126 +1 101.7663987 +1 -117.9028813 +1 9 6 18
H 1.09517633 +1 110.9617087 +1 -61.8224888 +1 11 7 5
H 1.09557580 +1 110.8701991 +1 124.2329791 +1 11 7 20
H 1.09866248 +1 101.7552472 +1 117.8827901 +1 11 7 21
H 1.09119916 +1 122.6426436 +1 179.9996197 +1 12 4 13
H 1.08742498 +1 119.7664998 +1 179.9776600 +1 13 12 14
H 1.08746710 +1 119.9905218 +1 179.9666601 +1 14 13 15
H 1.08772875 +1 120.0175930 +1 -179.9931336 +1 15 14 16
H 1.09106181 +1 118.4912358 +1 179.9813567 +1 16 15 14
S 1.73856468 +1 109.9470510 +1 179.7097374 +1 10 7 5