PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
bi(iii)n3i3 (bimcuv)
8236 Bi(III)N3I3 (BIMCUV)
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ΔHf: 71.3 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
Bi(III)N3I3 (BIMCUV)
H=71.3 HR=PW91D
Bi 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 3.07465057 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.86538755 +1 90.1451734 +1 0.0000000 +0 1 2 0
N 2.43540639 +1 89.0617773 +1 91.0171159 +1 1 2 3
N 2.43522191 +1 89.2134136 +1 178.0276049 +1 1 2 4
N 2.73876194 +1 91.3450869 +1 -90.0456404 +1 1 2 5
C 1.35203972 +1 121.9090983 +1 -42.1223704 +1 4 1 2
H 1.10182271 +1 117.8370367 +1 -0.5499340 +1 7 4 1
C 1.39946672 +1 121.9604291 +1 179.7806616 +1 7 4 8
H 1.08809013 +1 119.8874324 +1 179.9421878 +1 9 7 4
C 1.39218027 +1 119.1399620 +1 -179.9183972 +1 9 7 10
H 1.08993588 +1 120.5566878 +1 179.7886095 +1 11 9 7
C 1.39290249 +1 118.9269900 +1 -179.9586282 +1 11 9 12
H 1.08750892 +1 120.9546359 +1 179.8983053 +1 13 11 9
C 1.35258380 +1 119.2194152 +1 179.0411787 +1 4 1 7
H 1.10070527 +1 117.6149831 +1 0.7066021 +1 15 4 1
C 1.35266099 +1 119.3532358 +1 -137.6120423 +1 5 1 2
H 1.10059075 +1 117.6214643 +1 0.7760649 +1 17 5 1
C 1.39883399 +1 122.0353990 +1 -179.9566590 +1 17 5 18
H 1.08755862 +1 119.9686331 +1 179.6198331 +1 19 17 5
C 1.39299215 +1 119.0711228 +1 -179.7421065 +1 19 17 20
H 1.08995006 +1 120.5253961 +1 179.7370741 +1 21 19 17
C 1.39227522 +1 118.9182525 +1 179.9698312 +1 21 19 22
H 1.08814805 +1 120.9691768 +1 -179.7206092 +1 23 21 19
C 1.35210165 +1 121.7804155 +1 -179.6834169 +1 5 1 17
H 1.10183393 +1 117.8361339 +1 -0.9964416 +1 25 5 1
C 1.34917017 +1 119.1622738 +1 -0.8378078 +1 6 1 2
H 1.09880898 +1 117.2516199 +1 -0.4934045 +1 27 6 1
C 1.40174365 +1 122.5271983 +1 -179.9622407 +1 27 6 28
H 1.08658931 +1 120.0835842 +1 179.9940732 +1 29 27 6
C 1.39163350 +1 118.8768144 +1 179.9291236 +1 29 27 30
H 1.08912447 +1 120.5550958 +1 179.9778053 +1 31 29 27
C 1.39327449 +1 118.9319941 +1 179.9765127 +1 31 29 32
H 1.08581549 +1 120.9158412 +1 -179.9924445 +1 33 31 29
C 1.35020858 +1 122.6043428 +1 179.3523416 +1 6 1 27
H 1.09762418 +1 117.1624305 +1 0.5015831 +1 35 6 1
I 3.06205087 +1 179.5703313 +1 178.2694000 +1 1 2 6