PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
co(iii)(ox)3
3475 Co(III)(ox)3
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ΔHf: -542.2 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=-3 PM7
Co(III)(ox)3
H=-542.2 HR=PW91D
Co 0.00519482 +1 0.00392793 +1 0.00316449 +1
O 1.78000516 +1 0.29120772 +1 0.81628521 +1
O 0.33280412 +1 1.77035400 +1 -0.81097243 +1
O -0.30162512 +1 -1.74372485 +1 0.86501013 +1
O -0.73904377 +1 0.71826765 +1 1.68464457 +1
O 0.70575327 +1 -0.75347913 +1 -1.67811954 +1
O -1.74752331 +1 -0.25996957 +1 -0.86143666 +1
C 2.32463576 +1 1.40109164 +1 0.47655397 +1
C 1.45792303 +1 2.28720167 +1 -0.47738864 +1
C -0.81787224 +1 -1.65470731 +1 2.03526640 +1
C -1.07878632 +1 -0.19157416 +1 2.52188837 +1
C -0.20946482 +1 -1.05477619 +1 -2.52410401 +1
C -1.66666382 +1 -0.75493488 +1 -2.04163538 +1
O 0.01145479 +1 -1.54220644 +1 -3.62545086 +1
O -2.63618093 +1 -0.98271333 +1 -2.75382588 +1
O -1.08981006 +1 -2.62040104 +1 2.73721405 +1
O -1.57048811 +1 0.03987096 +1 3.61901675 +1
O 3.43272773 +1 1.76204398 +1 0.85257403 +1
O 1.84443236 +1 3.38485505 +1 -0.85831496 +1