PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
mg(acac)2r
1767 Magnesium di-acetylacetonate (Geo)
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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
Magnesium di-acetylacetonate
<Mg-O> <> <O-Mg-O> GR=PW91D
Mg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.97276700 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.92413261 +1 93.5944720 +1 0.0000000 +0 1 2 0
C 2.36444150 +1 96.9189029 +1 0.1069547 +1 3 1 2
C 1.25128456 +1 124.2543804 +1 -0.1602008 +1 2 1 3
C 1.25421959 +1 125.3925342 +1 0.1623656 +1 3 1 2
H 1.08343822 +1 143.0657962 +1 179.9049444 +1 4 3 1
C 1.50496409 +1 114.2295313 +1 -179.8951713 +1 5 2 1
C 1.50464482 +1 113.7723225 +1 179.8970426 +1 6 3 1
H 1.10094321 +1 111.2974372 +1 -0.1314312 +1 8 5 2
H 1.09746051 +1 111.0370747 +1 119.8251345 +1 8 5 2
H 1.09745347 +1 111.0553259 +1 -120.1129723 +1 8 5 2
H 1.10115245 +1 111.2910116 +1 0.1324215 +1 9 6 3
H 1.09750593 +1 111.0620166 +1 120.1025817 +1 9 6 3
H 1.09751434 +1 111.0417702 +1 -119.8109590 +1 9 6 3
C 3.12399488 +1 132.2587507 +1 -179.9531121 +1 1 2 3
C 1.39965695 +1 63.1503724 +1 90.0301292 +1 16 1 2
C 1.39961827 +1 63.1494146 +1 -89.9912220 +1 16 1 2
O 1.25693975 +1 126.3772733 +1 0.1043295 +1 17 16 1
O 1.25695097 +1 126.3729808 +1 -0.1307537 +1 18 16 1
H 1.08574993 +1 179.9453911 +1 179.9998392 +1 16 1 2
C 1.50346929 +1 119.8138014 +1 -179.9449989 +1 17 16 1
C 1.50343072 +1 119.8243059 +1 179.9189574 +1 18 16 1
H 1.10165316 +1 111.3061483 +1 179.9521978 +1 22 17 16
H 1.09776205 +1 111.1350702 +1 -60.1123827 +1 22 17 16
H 1.09776934 +1 111.1466549 +1 60.0088728 +1 22 17 16
H 1.10162362 +1 111.3168043 +1 -179.9573879 +1 23 18 16
H 1.09777940 +1 111.1410258 +1 -60.0156831 +1 23 18 16
H 1.09776033 +1 111.1379794 +1 60.1014628 +1 23 18 16