PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
in(iii)c2(plus) (dminbr)
5411 In(III)C2(+) (DMINBR)
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ΔHf: 183.0 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)C2(+) (DMINBR)
H=183.0 HR=PW91D
H 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.10011364 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 4.28511260 +1 110.9530286 +1 0.0000000 +0 2 1 0
In 2.14199978 +1 111.5086810 +1 0.2358858 +1 2 1 3
H 1.09966051 +1 107.1934823 +1 122.9055493 +1 2 1 4
H 1.10003000 +1 107.0710435 +1 114.5977874 +1 2 1 5
H 1.09981793 +1 110.8988393 +1 0.2598312 +1 3 2 1
H 1.09958431 +1 112.1150202 +1 119.8295722 +1 3 2 7
H 1.09965427 +1 111.9202840 +1 120.4766685 +1 3 2 8