PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
in(iii)(nh3)6
5418 In(III)(NH3)6
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ΔHf: 557.2 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
In(III)(NH3)6
H=557.2 HR=PW91D
In 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.33268412 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.33221768 +1 89.0836188 +1 0.0000000 +0 1 2 0
N 2.33205082 +1 89.7297734 +1 179.8119634 +1 1 3 2
N 2.33273410 +1 90.0677447 +1 -179.8582827 +1 1 2 3
N 2.33283198 +1 90.6933755 +1 -88.9978177 +1 1 2 5
H 1.02658793 +1 113.5306972 +1 -99.2814561 +1 6 1 2
H 1.02673831 +1 113.1584355 +1 -119.9870748 +1 6 1 7
H 1.02644863 +1 113.3063442 +1 37.0354861 +1 5 1 2
H 1.02669470 +1 113.1855693 +1 -119.8218307 +1 5 1 9
H 1.02634308 +1 113.2963267 +1 143.5471964 +1 4 1 5
H 1.02664708 +1 113.2532718 +1 119.8291846 +1 4 1 11
H 1.02627637 +1 113.4089128 +1 -147.9219500 +1 3 1 2
H 1.02657222 +1 113.4144790 +1 -120.0875354 +1 3 1 13
H 1.02642294 +1 113.3672342 +1 37.3044588 +1 2 1 3
H 1.02679960 +1 113.2316612 +1 -119.7765091 +1 2 1 15
N 2.33093504 +1 90.2032208 +1 178.4606489 +1 1 2 6
H 1.02643663 +1 113.3743557 +1 -4.1831915 +1 17 1 2
H 1.02643659 +1 113.2270311 +1 -120.0057840 +1 17 1 18
H 1.02640187 +1 113.4640115 +1 -119.9968115 +1 2 1 16
H 1.02656114 +1 113.2635576 +1 -119.9334249 +1 3 1 14
H 1.02624731 +1 113.4898594 +1 120.0933939 +1 4 1 12
H 1.02620360 +1 113.5409937 +1 -120.0165916 +1 5 1 10
H 1.02664806 +1 113.3885950 +1 -119.8677664 +1 6 1 8
H 1.02637395 +1 113.3282598 +1 -119.9605337 +1 17 1 19