Accuracy
K(I)O6(plus) (AQEPIV)
2689 K(I)O6(+) (AQEPIV)
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Geometry predicted using PM7
ΔHf: -187.2 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=1 PM7
K(I)O6(+) (AQEPIV)
H=-187.2 HR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.90311635 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.90457005 +1 60.2388324 +1 0.0000000 +0 1 2 0
O -1.42963220 +1 2.4623357 +1 -0.5992737 +1 0 0 0
O -2.90668219 +1 0.0107198 +1 0.0533118 +1 0 0 0
O -1.43212458 +1 -2.5242660 +1 -0.0521003 +1 0 0 0
O 1.44068077 +1 -2.4614377 +1 0.5876698 +1 0 0 0
C 2.75602646 +1 -2.3331986 +1 0.0523059 +1 0 0 0
H 2.71004910 +1 -2.1863589 +1 -1.0432890 +1 0 0 0
H 3.32726741 +1 -3.2532047 +1 0.2797305 +1 0 0 0
C 3.35072362 +1 -1.1155615 +1 0.7654485 +1 0 0 0
H 2.98944176 +1 -1.0296977 +1 1.8071522 +1 0 0 0
H 4.45680348 +1 -1.1430906 +1 0.7546083 +1 0 0 0
C 3.35326204 +1 1.2609749 +1 0.4867644 +1 0 0 0
H 4.45919666 +1 1.2836751 +1 0.4688717 +1 0 0 0
H 2.99376681 +1 1.4179767 +1 1.5209158 +1 0 0 0
C 2.75910303 +1 2.2826311 +1 -0.4881576 +1 0 0 0
H 3.32826490 +1 3.2310442 +1 -0.4739124 +1 0 0 0
H 2.71712472 +1 1.8894734 +1 -1.5212690 +1 0 0 0
C 0.69080130 +1 3.4468893 +1 -0.7808820 +1 0 0 0
H 0.58942258 +1 3.0757783 +1 -1.8176077 +1 0 0 0
H 1.21148457 +1 4.4236068 +1 -0.7849998 +1 0 0 0
C -0.66310691 +1 3.5424017 +1 -0.0716348 +1 0 0 0
H -0.56186612 +1 3.4378792 +1 1.0249779 +1 0 0 0
H -1.17521221 +1 4.4941756 +1 -0.3083566 +1 0 0 0
C -2.72780026 +1 2.3458829 +1 -0.0204435 +1 0 0 0
H -3.30133487 +1 3.2679629 +1 -0.2324263 +1 0 0 0
H -2.64583594 +1 2.2038107 +1 1.0736676 +1 0 0 0
C -3.35249360 +1 1.1300285 +1 -0.7092507 +1 0 0 0
H -4.45779389 +1 1.1698690 +1 -0.6744413 +1 0 0 0
H -3.01639998 +1 1.0347001 +1 -1.7590536 +1 0 0 0
C -3.35097717 +1 -1.2428317 +1 -0.4606111 +1 0 0 0
H -3.00751674 +1 -1.3704633 +1 -1.5045216 +1 0 0 0
H -4.45658791 +1 -1.2725487 +1 -0.4267890 +1 0 0 0
C -2.73696827 +1 -2.2885996 +1 0.4733082 +1 0 0 0
H -2.66863573 +1 -1.9218537 +1 1.5148652 +1 0 0 0
H -3.30997937 +1 -3.2348264 +1 0.4501101 +1 0 0 0
C -0.67403034 +1 -3.4657190 +1 0.7042997 +1 0 0 0
H -1.18618117 +1 -4.4462849 +1 0.6700720 +1 0 0 0
H -0.58636089 +1 -3.1289256 +1 1.7543594 +1 0 0 0
C 0.68832082 +1 -3.5252165 +1 0.0084372 +1 0 0 0
H 1.20235102 +1 -4.4832885 +1 0.2138887 +1 0 0 0
H 0.60175220 +1 -3.3787658 +1 -1.0846962 +1 0 0 0