Accuracy
Cr(III)O6 (KOXACR)
3180 Cr(III)O6 (KOXACR)
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Geometry predicted using PM7
ΔHf: -545.7 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 UHF QUARTET PM7
Cr(III)O6 (KOXACR)
H=-545.7 HR=PW91D
Cr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.92978419 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.93040015 +1 80.1706710 +1 0.0000000 +0 1 2 0
O 2.22595340 +1 145.5705133 +1 -0.3407648 +1 2 1 3
O 2.22617935 +1 145.5492482 +1 0.3758555 +1 3 1 2
C 1.20707592 +1 28.5275622 +1 0.2852309 +1 4 2 1
C 1.20712142 +1 28.5032201 +1 -0.3213706 +1 5 3 1
O 2.10078380 +1 89.9668462 +1 -90.4313725 +1 1 2 3
O 1.92817217 +1 89.9505560 +1 179.9356046 +1 1 8 2
O 1.92889155 +1 99.6527592 +1 179.6786778 +1 1 2 6
O 2.10086880 +1 90.2092138 +1 -90.0268733 +1 1 2 10
C 1.30061611 +1 119.1759640 +1 179.7981117 +1 9 1 3
C 1.30013425 +1 119.1628274 +1 179.8183229 +1 10 1 2
O 1.20715466 +1 125.1054847 +1 -179.8282833 +1 12 9 1
O 1.20713355 +1 125.1650249 +1 -179.7868109 +1 13 10 1
H 0.95873614 +1 124.6693288 +1 -45.6409383 +1 8 1 2
H 0.95852425 +1 124.8438501 +1 176.5496137 +1 8 1 16
H 0.95859543 +1 124.7608269 +1 46.3388310 +1 11 1 2
H 0.95865212 +1 124.7479934 +1 -176.1489233 +1 11 1 18