PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
al(iii)c3o(-) (aacmal)
1825 Al(III)C3O(-) (AACMAL)
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ΔHf: -189.2 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
Al(III)C3O(-) (AACMAL)
H=-189.2 HR=PW91D
Al 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.79898947 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.11087959 +1 108.9655346 +1 0.0000000 +0 1 2 0
C 2.10747202 +1 116.5654432 +1 -120.2137494 +1 1 2 3
C 2.11016653 +1 108.9030198 +1 -119.9246210 +1 1 2 4
H 2.69361257 +1 101.6732983 +1 -79.0533234 +1 2 1 3
H 1.76605734 +1 70.0795335 +1 92.7465471 +1 6 2 1
H 1.78371129 +1 92.3866760 +1 57.2989887 +1 6 2 7
H 1.08562999 +1 93.3501678 +1 -177.3637740 +1 3 1 2
H 1.07843108 +1 98.6398913 +1 116.3485242 +1 3 1 9
H 1.06579027 +1 112.2671380 +1 123.5429424 +1 3 1 10
H 1.07892342 +1 98.6983202 +1 -60.2073884 +1 4 1 2
H 1.07961542 +1 98.1867567 +1 117.9982180 +1 4 1 12
H 1.07056460 +1 107.7863057 +1 120.8300399 +1 4 1 13
H 1.07922612 +1 98.1249722 +1 58.5892837 +1 5 1 2
H 1.06467802 +1 113.6071667 +1 -123.7856708 +1 5 1 15
H 1.08683931 +1 92.4112758 +1 -120.3925610 +1 5 1 16
O 2.19360654 +1 179.9940251 +1 16.5208922 +1 2 1 6
C 1.10032448 +1 61.4807173 +1 -18.0784756 +1 6 2 8
C 1.21352920 +1 30.0040392 +1 3.2692053 +1 18 2 1