PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
bi(iii)s4br3 (kigdin)
8228 Bi(III)S4Br3 (KIGDIN)
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ΔHf: -86.8 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)S4Br3 (KIGDIN)
H=-86.8 HR=PW91D
Bi 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Br 2.75110386 +1 0.0000000 +0 0.0000000 +0 1 0 0
Br 2.79979404 +1 99.3211651 +1 0.0000000 +0 1 2 0
S 2.91800369 +1 74.8536186 +1 88.5516097 +1 1 2 3
S 3.02417741 +1 145.8647478 +1 8.1819332 +1 1 2 4
S 3.02140212 +1 145.2492609 +1 174.9965851 +1 1 2 5
S 2.92292265 +1 73.9479244 +1 0.6803890 +1 1 2 6
C 1.81420913 +1 105.2872548 +1 -68.4847027 +1 4 1 2
C 1.83894774 +1 109.1942526 +1 -107.8289506 +1 4 1 8
C 1.51334156 +1 111.5975155 +1 -41.5823802 +1 9 4 1
C 1.81361913 +1 109.9301574 +1 -100.7559911 +1 5 1 2
C 1.81396201 +1 109.6476743 +1 -89.0075683 +1 6 1 2
C 1.82980913 +1 103.8488265 +1 110.1456835 +1 6 1 12
C 1.51378941 +1 114.0608949 +1 -51.1022871 +1 13 6 1
C 1.81324079 +1 105.1423378 +1 74.5405897 +1 7 1 2
H 1.09816175 +1 113.7515768 +1 -53.0897311 +1 8 4 1
H 1.10390454 +1 108.9645594 +1 118.3957352 +1 8 4 16
H 1.09416648 +1 111.7759056 +1 118.4089174 +1 8 4 17
H 1.10682283 +1 110.7363082 +1 125.1769965 +1 9 4 10
H 1.11060427 +1 107.4514232 +1 114.3551777 +1 9 4 19
H 1.11483925 +1 112.0348843 +1 -54.6914824 +1 10 9 4
H 1.10835855 +1 110.0872521 +1 -116.2979175 +1 10 9 21
H 1.10217812 +1 108.4493332 +1 -65.4249354 +1 11 5 1
H 1.09657111 +1 113.4583146 +1 117.6999637 +1 11 5 23
H 1.09313562 +1 112.0014799 +1 123.4145754 +1 11 5 24
H 1.10229965 +1 108.2121733 +1 -68.3048750 +1 12 6 1
H 1.09712487 +1 113.3955226 +1 117.7144684 +1 12 6 26
H 1.09288754 +1 112.1242522 +1 123.5003658 +1 12 6 27
H 1.11322766 +1 105.9042591 +1 123.5758857 +1 13 6 14
H 1.10823219 +1 109.2414774 +1 112.6018433 +1 13 6 29
H 1.11110077 +1 111.6621017 +1 -60.1549152 +1 14 13 6
H 1.10951958 +1 109.9348593 +1 -115.8702796 +1 14 13 31
H 1.09744204 +1 113.7455676 +1 60.9493214 +1 15 7 1
H 1.09435521 +1 111.6350675 +1 123.1128017 +1 15 7 33
H 1.10413000 +1 109.0897397 +1 118.4762771 +1 15 7 34
Br 2.74420420 +1 96.5242879 +1 -93.5242915 +1 1 2 7