Accuracy
V(III)O6(3plus) (COLNUM)
3051 V(III)O6(3+) (COLNUM)
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Geometry predicted using PM7
ΔHf: 378.2 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=3 OPEN(2,5) PM7
V(III)O6(3+) (COLNUM)
H=378.2 HR=PW91D
V 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.18355017 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.18887247 +1 81.2972906 +1 0.0000000 +0 1 2 0
O 2.12604869 +1 75.4798363 +1 -79.0930995 +1 1 2 3
H 1.00229607 +1 127.3805151 +1 149.2867934 +1 2 1 3
H 0.99949681 +1 130.4713212 +1 167.9885733 +1 2 1 5
H 0.99984327 +1 127.8471914 +1 -141.7760919 +1 3 1 2
H 0.99778508 +1 130.0957253 +1 -169.8243681 +1 3 1 7
H 1.01080332 +1 128.4632123 +1 -136.6581023 +1 4 1 2
H 1.00655228 +1 130.2184118 +1 178.8222767 +1 4 1 9
O 2.19051597 +1 98.3182612 +1 -178.3913208 +1 1 4 2
O 2.17809130 +1 100.0512674 +1 134.2632817 +1 1 2 6
O 2.12023794 +1 108.8007874 +1 -79.2434049 +1 1 2 12
H 1.00078501 +1 127.3432649 +1 29.7005282 +1 11 1 3
H 0.99912990 +1 130.5993313 +1 -168.1260092 +1 11 1 14
H 1.00211786 +1 126.7621368 +1 -40.1435364 +1 12 1 2
H 0.99862556 +1 131.2139244 +1 169.9572955 +1 12 1 16
H 1.01176147 +1 128.5094356 +1 -37.2521220 +1 13 1 2
H 1.00755171 +1 130.1966850 +1 -177.7392117 +1 13 1 18