PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
mg(ii)o6 (besxon)
1787 Mg(II)O6 (BESXON)
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ΔHf: -651.1 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 (BESXON)
H=-651.1 HR=PW91D
Mg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.13126135 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.91272940 +1 80.9163809 +1 0.0000000 +0 1 2 0
O 2.24670937 +1 129.4529262 +1 -66.9554628 +1 1 2 3
H 2.07679565 +1 109.4994811 +1 43.8910394 +1 2 1 3
H 0.99676769 +1 111.5962596 +1 91.2754783 +1 2 1 5
C 2.20958920 +1 67.6674866 +1 -134.4371639 +1 5 2 1
H 1.12048346 +1 127.1823230 +1 99.1684300 +1 7 5 2
H 1.11197383 +1 84.2479903 +1 104.1403759 +1 7 5 8
C 1.49494352 +1 114.6889737 +1 110.6288941 +1 7 5 9
O 1.20969538 +1 127.4400540 +1 145.3584636 +1 10 7 5
O 1.34861204 +1 111.1489569 +1 -179.4609100 +1 10 7 11
H 1.00256812 +1 114.2229892 +1 164.0611129 +1 12 10 7
O 2.21327857 +1 79.2197757 +1 -56.7678805 +1 1 2 4
H 0.98146939 +1 100.8691160 +1 109.8766458 +1 14 1 2
H 0.99278308 +1 95.6842960 +1 103.7746275 +1 14 1 15
O 1.95485104 +1 136.2728006 +1 -58.7822676 +1 1 2 14
C 1.28324916 +1 117.3554403 +1 -60.8168343 +1 17 1 2
O 1.20662868 +1 126.2594746 +1 -167.9579167 +1 18 17 1
C 1.56785706 +1 113.6922607 +1 -175.7104063 +1 18 17 19
H 1.10907333 +1 112.5108751 +1 -157.0448315 +1 20 18 17
O 1.42471307 +1 103.2891305 +1 114.7668243 +1 20 18 21
H 0.98021475 +1 98.5330091 +1 -167.7268481 +1 4 1 2
H 0.98049711 +1 98.5658961 +1 -107.2334674 +1 4 1 23
H 0.99559323 +1 110.4015326 +1 171.0767314 +1 22 20 18
C 1.52980282 +1 108.1539931 +1 119.0647048 +1 20 18 22
H 1.12302184 +1 110.5907477 +1 -33.3261567 +1 26 20 18
H 1.11800291 +1 109.4260136 +1 114.1823794 +1 26 20 27
C 1.49421208 +1 114.8426898 +1 123.6201655 +1 26 20 28
O 1.20943421 +1 125.5850853 +1 156.5268697 +1 29 26 20
O 1.34608631 +1 113.1325692 +1 -178.7128214 +1 29 26 30
H 1.01288875 +1 114.0540277 +1 165.9911748 +1 31 29 26
O 2.21757044 +1 142.5139716 +1 21.5529803 +1 3 1 2
C 1.20936532 +1 27.7113850 +1 -29.1759321 +1 33 3 1
C 1.10907897 +1 40.7259536 +1 37.2182454 +1 5 2 7