PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
in(iii)f2c2(-) (cuprio)
5439 In(III)F2C2(-) (CUPRIO)
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ΔHf: -183.5 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
In(III)F2C2(-) (CUPRIO)
H=-183.5 HR=PW91D
In 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
F 1.95985336 +1 0.0000000 +0 0.0000000 +0 1 0 0
F 1.96011416 +1 109.5944157 +1 0.0000000 +0 1 2 0
C 2.20156529 +1 109.4645080 +1 120.0351442 +1 1 2 3
H 1.08234013 +1 108.5850255 +1 -6.9654307 +1 4 1 2
H 1.08246191 +1 108.2912638 +1 -119.4018920 +1 4 1 5
H 1.08051440 +1 109.6884658 +1 -120.2547438 +1 4 1 6
C 2.20173286 +1 109.6432321 +1 120.4182134 +1 1 2 4
H 1.08247994 +1 108.2965615 +1 123.5290453 +1 8 1 2
H 1.08223331 +1 108.6258954 +1 -119.4433738 +1 8 1 9
H 1.08052327 +1 109.6228858 +1 -120.3507343 +1 8 1 10