Accuracy
hg(ii)s4 (hgthur)
7921 Hg(II)S4 (HGTHUR)
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Geometry predicted using PM7
ΔHf: 76.4 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
Hg(II)S4 (HGTHUR)
H=76.4 HR=PW91D
Hg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.39876304 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.41386612 +1 136.0996364 +1 0.0000000 +0 1 2 0
S 2.70756073 +1 109.4948852 +1 -133.5333163 +1 1 2 3
N 2.84184776 +1 99.5696794 +1 -166.2511152 +1 2 1 3
N 2.84118194 +1 103.2539411 +1 165.9416741 +1 3 1 2
N 2.64592969 +1 149.1456522 +1 -54.3783863 +1 4 1 2
N 2.32225587 +1 66.5962489 +1 -0.8098277 +1 7 4 1
N 4.60950293 +1 73.2255782 +1 -30.3572514 +1 3 1 6
N 2.33087932 +1 73.4072639 +1 64.2082415 +1 9 3 1
S 2.70897217 +1 63.9654465 +1 -68.1848512 +1 10 9 3
H 1.00047673 +1 158.7087457 +1 3.9378348 +1 7 4 8
H 1.00923489 +1 84.9653400 +1 172.8802451 +1 7 4 12
H 1.00473492 +1 91.7101684 +1 -179.2765736 +1 8 7 4
H 1.01559592 +1 154.2346851 +1 177.2914356 +1 8 7 14
H 1.00959973 +1 96.1163167 +1 -152.7290479 +1 9 3 10
H 1.00639211 +1 101.9489107 +1 -118.4650240 +1 9 3 16
H 1.00959501 +1 92.6900514 +1 163.9124674 +1 10 9 11
H 1.00843946 +1 150.5807880 +1 -162.0659207 +1 10 9 18
C 1.16166705 +1 0.0393342 +1 3.8004845 +1 5 2 1
C 1.16333355 +1 33.8110294 +1 -0.8380626 +1 6 1 3
C 1.36664866 +1 35.5278961 +1 -175.5959205 +1 7 4 13
C 1.36002480 +1 30.8624993 +1 0.1962941 +1 10 9 19