PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
in(iii)c3 (trmein)
5413 In(III)C3 (TRMEIN)
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ΔHf: 18.3 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.
PM7
In(III)C3 (TRMEIN)
H=18.3 HR=PW91D
In 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.15935508 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.15938007 +1 120.1318914 +1 0.0000000 +0 1 2 0
C 2.15933079 +1 119.9987515 +1 -179.9741348 +1 1 2 3
H 1.08751314 +1 110.7083431 +1 129.8309033 +1 2 1 3
H 1.08782611 +1 110.3316324 +1 119.3880140 +1 2 1 5
H 1.08690891 +1 111.4244485 +1 120.0889763 +1 2 1 6
H 1.08741851 +1 110.8151369 +1 -134.6139246 +1 3 1 2
H 1.08787446 +1 110.2610594 +1 -119.4230210 +1 3 1 8
H 1.08695492 +1 111.3881794 +1 -119.9875649 +1 3 1 9
H 1.08797716 +1 110.1355115 +1 92.4803886 +1 4 1 2
H 1.08716042 +1 111.1030390 +1 119.6049920 +1 4 1 11
H 1.08708501 +1 111.2481055 +1 120.6957599 +1 4 1 12