PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
V(IV)O6(2-) (BOBWOE)
3046 V(IV)O6(2-) (BOBWOE)
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ΔHf: -244.4 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=-2 UHF PM7
V(IV)O6(2-) (BOBWOE)
H=-244.4 HR=PW91D
V 0.00000000 +0 0.00000000 +0 0.00000000 +0
O 1.99017887 +1 0.00000000 +0 0.00000000 +0
O 0.25191290 +1 1.97109675 +1 0.00000000 +0
O -1.70920266 +1 0.26410585 +1 0.97626158 +1
O -0.02426388 +1 -1.73207631 +1 0.97796438 +1
O -0.40280899 +1 -0.36044634 +1 -1.48963151 +1
C 2.48012809 +1 1.19817027 +1 -0.04520224 +1
C 1.50091956 +1 2.30822313 +1 -0.04683684 +1
C 1.95105532 +1 3.61633466 +1 -0.10301164 +1
C 3.34361089 +1 3.86753360 +1 -0.16045956 +1
C 4.25353438 +1 2.83702712 +1 -0.15831489 +1
C 3.83314426 +1 1.48552835 +1 -0.09896859 +1
C -1.93652417 +1 -0.66895215 +1 1.84514478 +1
C -0.98512877 +1 -1.80198548 +1 1.84377929 +1
C -1.17771332 +1 -2.85581368 +1 2.72023282 +1
C -2.28526116 +1 -2.82723564 +1 3.60297573 +1
C -3.16595428 +1 -1.77135854 +1 3.60826729 +1
C -3.00170514 +1 -0.67354552 +1 2.72869628 +1
H 1.24648979 +1 4.43009627 +1 -0.10843172 +1
H 3.67622432 +1 4.89514986 +1 -0.20731994 +1
H 5.31410390 +1 3.04114047 +1 -0.20496753 +1
H 4.55504247 +1 0.68745389 +1 -0.10062716 +1
H -0.49408446 +1 -3.68711172 +1 2.72650025 +1
H -2.42449100 +1 -3.66099926 +1 4.27733145 +1
H -4.00697406 +1 -1.76114798 +1 4.28758663 +1
H -3.69635256 +1 0.14823660 +1 2.74096497 +1