Accuracy
cd(ii)s2cl2 (cturcd)
5384 Cd(II)S2Cl2 (CTURCD)
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Geometry predicted using PM7
ΔHf: -77.8 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.
PULAY PM7
Cd(II)S2Cl2 (CTURCD)
H=-77.8 HR=PW91D
Cd 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cl 2.39596827 +1 0.0000000 +0 0.0000000 +0 1 0 0
Cl 2.63726373 +1 87.5250670 +1 0.0000000 +0 1 2 0
S 2.48859297 +1 104.4245172 +1 -87.7660420 +1 1 2 3
C 1.80233203 +1 92.3472204 +1 59.2909929 +1 4 1 2
N 1.34866829 +1 121.1372199 +1 -72.3781446 +1 5 4 1
N 1.35711531 +1 118.5925531 +1 -172.1154842 +1 5 4 6
S 2.48704150 +1 104.3730724 +1 175.5225715 +1 1 2 4
C 1.80232216 +1 92.3929073 +1 -59.3681542 +1 8 1 2
N 1.35760688 +1 118.6027283 +1 -115.5178818 +1 9 8 1
N 1.34848264 +1 121.0822343 +1 -171.9580228 +1 9 8 10
H 1.00879150 +1 121.5715779 +1 165.5142942 +1 6 5 4
H 1.02488494 +1 120.6270759 +1 -155.4242506 +1 6 5 12
H 1.00870258 +1 121.0361656 +1 -165.5812983 +1 7 5 4
H 1.01207788 +1 119.4148995 +1 151.7046882 +1 7 5 14
H 1.01246122 +1 119.2908449 +1 14.3513210 +1 10 9 8
H 1.00902166 +1 120.9619902 +1 150.9102455 +1 10 9 16
H 1.02449781 +1 120.6079502 +1 -9.8056122 +1 11 9 8
H 1.00887016 +1 121.5718976 +1 -155.5332348 +1 11 9 18