PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
bi(iii)n2s2(plus) (femwup)
8194 Bi(III)N2S2(+) (FEMWUP)
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ΔHf: 145.9 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
Bi(III)N2S2(+) (FEMWUP)
H=145.9 HR=PW91D
Bi 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.65410086 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.49764461 +1 78.8158485 +1 0.0000000 +0 1 2 0
C 1.50409431 +1 109.9716931 +1 -17.7463867 +1 3 1 2
H 2.18966436 +1 95.6809427 +1 73.1096945 +1 4 3 1
H 1.76885723 +1 65.5042797 +1 -160.9750781 +1 5 4 3
H 1.02363935 +1 111.2598001 +1 -121.8127927 +1 3 1 4
H 1.02343061 +1 109.0478916 +1 -117.6529989 +1 3 1 7
H 1.11769897 +1 110.1653445 +1 97.2939350 +1 4 3 5
H 1.11769894 +1 109.0300682 +1 115.3878401 +1 4 3 9
S 2.65338651 +1 96.2777098 +1 -93.1740796 +1 1 2 3
C 1.83802420 +1 97.0349225 +1 -102.2600472 +1 11 1 2
C 1.52387388 +1 114.4807295 +1 39.8265350 +1 12 11 1
N 1.50387619 +1 111.0130957 +1 -63.8135742 +1 13 12 11
H 1.02393295 +1 109.7413513 +1 172.1055148 +1 14 13 12
H 1.02369175 +1 109.8823286 +1 117.1509626 +1 14 13 15
H 1.11791908 +1 109.6274842 +1 -121.9025227 +1 13 12 14
H 1.11791980 +1 111.3300436 +1 -116.4800709 +1 13 12 17
H 1.10855902 +1 109.7242347 +1 -126.2703245 +1 12 11 13
H 1.11483502 +1 105.4580787 +1 -113.0652120 +1 12 11 19
C 1.10875662 +1 40.3147179 +1 35.6762326 +1 5 4 6