Accuracy
sn(iv)s4br2 (carsna)
5596 Sn(IV)S4Br2 (CARSNA)
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Geometry predicted using PM7
ΔHf: -103.0 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.
PM7
Sn(IV)S4Br2 (CARSNA)
H=-103.0 HR=PW91D
Sn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.66292093 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.57910718 +1 67.7937578 +1 0.0000000 +0 1 2 0
Br 2.41854964 +1 89.9532849 +1 -103.0269946 +1 1 2 3
C 1.71245543 +1 87.0733487 +1 0.5285436 +1 2 1 3
O 1.29960805 +1 116.3105423 +1 179.0161880 +1 5 2 1
C 1.45589066 +1 120.0503608 +1 -179.7156678 +1 6 5 2
C 1.51489385 +1 102.3493882 +1 179.0634734 +1 7 6 5
H 1.10000018 +1 111.8069875 +1 -60.1133377 +1 8 7 6
H 1.10005103 +1 111.8033580 +1 119.6601465 +1 8 7 9
H 1.09862160 +1 110.9879685 +1 120.1496414 +1 8 7 10
H 1.10484233 +1 108.5955470 +1 119.7218226 +1 7 6 8
H 1.10482654 +1 108.8067594 +1 120.5256250 +1 7 6 12
Br 2.41540800 +1 161.3025512 +1 120.6705074 +1 1 2 4
S 2.58213405 +1 92.6923404 +1 145.2668642 +1 1 2 14
S 2.65456441 +1 84.4216735 +1 -67.4456217 +1 1 2 15
C 1.71443044 +1 87.2065168 +1 95.4269504 +1 16 1 2
O 1.29928390 +1 116.1779094 +1 179.5404522 +1 17 16 1
C 1.45598813 +1 120.0806434 +1 -179.8925751 +1 18 17 16
C 1.51489250 +1 102.3011645 +1 179.1688672 +1 19 18 17
H 1.10490634 +1 108.6082672 +1 119.7107160 +1 19 18 20
H 1.10472696 +1 108.8146195 +1 120.5347810 +1 19 18 21
H 1.09992522 +1 111.8133374 +1 -60.8755012 +1 20 19 18
H 1.10015524 +1 111.7896408 +1 119.6622789 +1 20 19 23
H 1.09861728 +1 111.0077947 +1 120.1303990 +1 20 19 24