PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
in(iii)c4(-) (cmeind)
5417 In(III)C4(-) (CMEIND)
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ΔHf: -11.6 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)C4(-) (CMEIND)
H=-11.6 HR=PW91D
H 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.07705316 +1 0.0000000 +0 0.0000000 +0 1 0 0
In 2.22784555 +1 107.9918118 +1 0.0000000 +0 2 1 0
C 2.22471810 +1 109.5339110 +1 -125.1227614 +1 3 2 1
C 2.22476839 +1 109.4579041 +1 -120.0693687 +1 3 2 4
C 2.22517431 +1 109.3858127 +1 -119.9632996 +1 3 2 5
H 1.07655671 +1 110.5702749 +1 118.6296378 +1 2 1 3
H 1.07669865 +1 110.6788046 +1 122.9081229 +1 2 1 7
H 1.07723848 +1 108.4862525 +1 55.1540495 +1 4 3 2
H 1.07727087 +1 108.4945854 +1 120.0149636 +1 4 3 9
H 1.07730833 +1 108.4743745 +1 119.9810125 +1 4 3 10
H 1.07726800 +1 108.4724183 +1 -62.8335898 +1 5 3 2
H 1.07731298 +1 108.4730369 +1 -119.9946086 +1 5 3 12
H 1.07725580 +1 108.5003152 +1 -119.9876523 +1 5 3 13
H 1.07711561 +1 108.5369682 +1 0.3367324 +1 6 3 2
H 1.07724999 +1 108.4795040 +1 120.0398522 +1 6 3 15
H 1.07728322 +1 108.4373598 +1 119.9758403 +1 6 3 16