PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Cr(III)O6 (AMOXCR)
3184 Cr(III)O6 (AMOXCR)
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ΔHf: -547.4 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.
UHF QUARTET CHARGE=-3 PM7
Cr(III)O6 (AMOXCR)
H=-547.4 HR=PW91D
O 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.57093794 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.22079416 +1 93.8549521 +1 0.0000000 +0 1 2 0
O 2.22038452 +1 93.8576150 +1 -4.0376438 +1 2 1 3
O 2.99322840 +1 57.3173037 +1 -127.0995870 +1 1 2 3
O 2.57273250 +1 90.9153354 +1 -62.8643183 +1 5 1 2
O 2.22092246 +1 174.9919940 +1 -158.3024768 +1 5 1 6
O 2.22049662 +1 93.8185237 +1 176.2104561 +1 6 5 1
O 2.99005133 +1 59.7218225 +1 175.0249260 +1 5 1 3
C 1.22308072 +1 28.1569030 +1 1.8780998 +1 3 1 2
C 1.27996074 +1 67.0596673 +1 0.8817666 +1 2 1 4
C 1.28005655 +1 157.8787212 +1 49.3760574 +1 5 1 9
C 1.27998821 +1 67.0383869 +1 1.2231140 +1 6 5 8
O 2.57393132 +1 91.0389012 +1 51.0088173 +1 9 5 1
O 2.22021591 +1 93.8019063 +1 -179.1170387 +1 9 14 5
O 2.22043164 +1 93.8265223 +1 175.3845952 +1 14 9 5
C 1.28001234 +1 157.9537857 +1 -107.3502291 +1 9 5 12
C 1.22290686 +1 28.1774521 +1 1.5163174 +1 16 14 9
Cr 1.99023293 +1 49.7271113 +1 -177.0451271 +1 14 9 16