PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ga(iii)o6(3-) (cokfir)
3809 Ga(III)O6(3-) (COKFIR)
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ΔHf: -546.1 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.
CHARGE=-3 PM7
Ga(III)O6(3-) (COKFIR)
H=-546.1 HR=PW91D
Ga 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.98336206 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.98348335 +1 81.8191985 +1 0.0000000 +0 1 2 0
O 2.21212339 +1 142.5939627 +1 0.1238321 +1 3 1 2
O 1.98246470 +1 93.8343565 +1 -92.2106138 +1 1 2 3
O 2.21169640 +1 142.5264724 +1 174.6131215 +1 5 1 2
O 1.98332764 +1 172.8621613 +1 53.2832374 +1 1 2 5
O 2.21211539 +1 142.4929098 +1 -54.3317862 +1 7 1 2
O 1.98308920 +1 92.5795219 +1 175.0652699 +1 1 2 3
O 2.21189264 +1 142.5224869 +1 -92.1939397 +1 9 1 2
O 1.98322289 +1 92.4648930 +1 -82.0032553 +1 1 2 9
O 2.21191802 +1 142.5236313 +1 92.5385320 +1 11 1 2
C 1.28378461 +1 115.2281673 +1 -0.1085847 +1 2 1 3
C 1.22393235 +1 28.8376879 +1 0.0029041 +1 4 3 1
C 1.22391153 +1 28.8699021 +1 -0.2309243 +1 6 5 1
C 1.22393478 +1 28.8316857 +1 0.3564539 +1 8 7 1
C 1.22396463 +1 28.8545509 +1 0.0748912 +1 10 9 1
C 1.22397960 +1 28.8429023 +1 -0.2595010 +1 12 11 1
O 1.22408923 +1 123.7888595 +1 -179.8826591 +1 13 2 1