PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
in(iii)i2n2c (dacjia)
6119 In(III)I2N2C (DACJIA)
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ΔHf: -44.2 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.
PM7
In(III)I2N2C (DACJIA)
H=-44.2 HR=PW91D
In 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.76528351 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.74425260 +1 101.0478503 +1 0.0000000 +0 1 2 0
N 2.51390592 +1 158.2231486 +1 131.8179677 +1 1 2 3
C 2.20675919 +1 99.5719307 +1 115.2978062 +1 1 2 4
C 1.49498273 +1 107.8139209 +1 -48.8230101 +1 4 1 2
C 1.53878213 +1 109.9011469 +1 50.8537835 +1 6 4 1
C 1.52087225 +1 113.9367413 +1 66.6560430 +1 5 1 2
C 1.49445118 +1 111.3162175 +1 120.2647482 +1 4 1 6
C 1.49453162 +1 112.4451701 +1 120.3446835 +1 4 1 9
C 2.40819362 +1 144.4719003 +1 -41.1364348 +1 7 6 4
C 2.41764407 +1 60.5699861 +1 -68.1881178 +1 11 7 6
H 1.11546948 +1 108.7837309 +1 -120.9666343 +1 6 4 7
H 1.11151376 +1 112.3447233 +1 -116.9323630 +1 6 4 13
H 1.11270856 +1 109.2420250 +1 -142.6504108 +1 7 6 11
H 1.11335846 +1 109.8523683 +1 -115.5691798 +1 7 6 15
H 1.09894048 +1 107.0047332 +1 -122.1215466 +1 5 1 8
H 1.09681516 +1 108.1344565 +1 -115.2344281 +1 5 1 17
H 1.09755988 +1 110.6254188 +1 -178.5871855 +1 8 5 1
H 1.09657632 +1 112.6386873 +1 -119.6270052 +1 8 5 19
H 1.09842437 +1 112.4812549 +1 -121.3396174 +1 8 5 20
H 1.10077579 +1 110.8806037 +1 -52.1494218 +1 9 4 1
H 1.10067038 +1 113.2451719 +1 -121.6253721 +1 9 4 22
H 1.10605443 +1 109.7481718 +1 -120.2836954 +1 9 4 23
H 1.10312180 +1 111.2434315 +1 66.4302764 +1 10 4 1
H 1.10586817 +1 109.5581396 +1 -118.1692044 +1 10 4 25
H 1.10005499 +1 113.2148630 +1 -120.7316927 +1 10 4 26
H 1.10549358 +1 145.7892174 +1 12.1900491 +1 11 7 12
H 1.10097455 +1 86.0471418 +1 -113.7223394 +1 11 7 28
H 1.10188274 +1 98.0675342 +1 -107.9745423 +1 11 7 29
H 1.10240754 +1 147.0005735 +1 31.5592325 +1 12 11 7
H 1.10087585 +1 90.3967465 +1 -124.9022987 +1 12 11 31
H 1.10711166 +1 92.6855439 +1 -107.2109965 +1 12 11 32
N 1.50157181 +1 110.9617713 +1 -120.8969626 +1 7 6 16