Accuracy
mg(ii)o6 (dacamg)
1775 Mg(II)O6 (DACAMG)
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Geometry predicted using PM7
ΔHf: -388.3 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.
PM7
Mg(II)O6 (DACAMG)
H=-388.3 HR=PW91D
Mg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.98163912 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.93855778 +1 94.7632324 +1 0.0000000 +0 1 2 0
O 3.13794265 +1 58.0167406 +1 166.9486677 +1 1 2 3
C 2.31655353 +1 160.0527039 +1 6.0068848 +1 3 1 2
H 3.03907498 +1 151.2666673 +1 31.7970646 +1 2 1 3
H 1.77205486 +1 53.1271914 +1 178.6669201 +1 6 2 1
H 1.77426894 +1 74.4241897 +1 63.9979030 +1 6 2 7
H 1.10077261 +1 81.6547490 +1 175.1172159 +1 5 3 1
H 1.09715462 +1 123.4445965 +1 -105.8062889 +1 5 3 9
H 1.09763477 +1 122.2402092 +1 -148.5026391 +1 5 3 10
H 0.97925474 +1 64.5445365 +1 -1.8910608 +1 4 1 2
H 0.97520536 +1 59.4242924 +1 -121.7663533 +1 4 1 12
O 1.97973682 +1 58.3043364 +1 118.3735871 +1 1 4 2
O 1.99542488 +1 159.7686917 +1 66.8652430 +1 1 2 7
O 2.16488966 +1 81.8202192 +1 1.5066553 +1 1 2 15
C 1.25983104 +1 122.2342376 +1 -73.5570501 +1 14 1 3
C 1.24995020 +1 121.1336155 +1 -134.9162915 +1 15 1 2
H 0.97348941 +1 103.1091293 +1 -165.8262386 +1 16 1 2
H 1.00194666 +1 97.2086322 +1 107.2079691 +1 16 1 19
C 1.50347862 +1 114.1782094 +1 164.2886719 +1 17 14 1
C 1.40506783 +1 125.6775797 +1 22.3882716 +1 18 15 1
C 1.50465610 +1 114.8493314 +1 177.5719345 +1 18 15 22
H 1.09731750 +1 111.4341540 +1 123.4549828 +1 21 17 14
H 1.10057392 +1 111.5072812 +1 -120.5969461 +1 21 17 24
H 1.09856545 +1 110.7721160 +1 -119.5541839 +1 21 17 25
H 1.10064018 +1 111.3455855 +1 -0.8826468 +1 23 18 15
H 1.09836637 +1 110.6458878 +1 119.3787571 +1 23 18 27
H 1.09656217 +1 111.5191625 +1 119.9467865 +1 23 18 28
H 2.72126752 +1 74.8738406 +1 75.9131616 +1 11 5 3
H 1.08383552 +1 117.3443692 +1 179.5721849 +1 22 18 15
C 1.09734332 +1 36.1173276 +1 -18.1188965 +1 8 6 2
C 1.25369505 +1 123.3484590 +1 -35.5891654 +1 2 1 6
C 1.08478906 +1 84.4495448 +1 -51.7232213 +1 30 11 5
C 1.25295608 +1 123.6189976 +1 -2.8260802 +1 3 1 5