Accuracy
AlS3I (FAMLEK)
6185 AlS3I (FAMLEK)
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Geometry predicted using PM7
ΔHf: -322.3 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.
KING PM7
AlS3I (FAMLEK)
H=-322.3 HR=PW91D
Al -0.11161782 +1 -0.00700981 +1 -0.00778972 +1
S 2.25521171 +1 -0.05485910 +1 -0.08370478 +1
Al 0.13442236 +1 3.89786236 +1 0.06486221 +1
I -0.59522335 +1 -1.75095634 +1 1.65408022 +1
I -1.63755792 +1 5.41906717 +1 0.82343765 +1
I 5.47875513 +1 1.75284284 +1 -0.92791528 +1
I -0.38336948 +1 2.09824989 +1 -5.54548697 +1
Al 3.03708006 +1 2.05541790 +1 -0.83480683 +1
Al -0.01965177 +1 1.67597041 +1 -3.15204806 +1
S 2.33358577 +1 3.89397052 +1 0.12943334 +1
S -0.46516475 +1 1.95657751 +1 1.28840333 +1
S -0.35711737 +1 3.85193367 +1 -2.25478937 +1
S -1.02509573 +1 0.10259641 +1 -1.99965230 +1
S 2.34129700 +1 1.52173904 +1 -3.03887912 +1
H -2.61142681 +1 0.84692021 +1 1.79347346 +1
H -2.85580705 +1 2.09506936 +1 0.55314116 +1
H -2.61620311 +1 2.54658039 +1 2.26043192 +1
H -2.45667257 +1 3.67831410 +1 -3.54504283 +1
H -2.47162238 +1 5.04271281 +1 -2.42770937 +1
H -2.78229485 +1 3.39493664 +1 -1.82230819 +1
H 3.99459826 +1 -0.08787148 +1 1.63678175 +1
H 2.58865909 +1 0.82034996 +1 2.25019840 +1
H 2.55363218 +1 -0.95455789 +1 2.17443672 +1
H 4.16408475 +1 2.86279141 +1 -3.96376156 +1
H 2.74531140 +1 2.91763023 +1 -5.01168803 +1
H 2.80113178 +1 3.93835403 +1 -3.55968851 +1
C -2.30215694 +1 1.85145735 +1 1.46756061 +1
C -2.18179803 +1 3.98545348 +1 -2.52452996 +1
C 2.89487068 +1 -0.04904069 +1 1.65287644 +1
C 3.06718969 +1 2.95147253 +1 -3.96159545 +1