PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
li(i)n3br (jeprol)
4130 Li(I)N3Br (JEPROL)
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ΔHf: 5.9 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
Li(I)N3Br (JEPROL)
H=5.9 HR=PW91D
Br 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Li 2.50010563 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.37185263 +1 90.2624240 +1 0.0000000 +0 2 1 0
C 1.35172739 +1 109.3547095 +1 103.6818379 +1 3 2 1
C 1.39624313 +1 122.8066027 +1 -117.7826237 +1 4 3 2
C 1.39655769 +1 118.5501421 +1 -0.2840891 +1 5 4 3
C 1.38999338 +1 119.1822358 +1 -1.8302695 +1 6 5 4
C 1.34926006 +1 105.0869783 +1 -127.7935045 +1 3 2 4
N 2.23289007 +1 100.7708552 +1 100.8649578 +1 2 1 3
C 1.34758870 +1 113.1274730 +1 1.7708113 +1 9 2 1
C 1.40296846 +1 122.2590192 +1 -146.4752064 +1 10 9 2
C 1.39040971 +1 118.8320130 +1 -0.8742376 +1 11 10 9
C 1.39611299 +1 119.1570489 +1 -0.8772158 +1 12 11 10
C 1.35112437 +1 120.1468001 +1 -148.0948830 +1 9 2 10
N 2.21307332 +1 90.8941172 +1 158.5145559 +1 2 1 9
C 1.34944417 +1 112.4173324 +1 -33.2459594 +1 15 2 1
C 1.40197090 +1 122.3241466 +1 132.6743782 +1 16 15 2
C 1.39140062 +1 118.7370272 +1 -0.1202300 +1 17 16 15
C 1.39518347 +1 119.2393704 +1 1.0634673 +1 18 17 16
C 1.35037841 +1 112.1738270 +1 136.5805273 +1 15 2 16
H 1.09529399 +1 116.0551063 +1 -179.1902062 +1 4 3 5
H 1.08476038 +1 120.6439674 +1 179.4255334 +1 5 4 6
H 1.08996120 +1 120.3103827 +1 179.9630294 +1 6 5 7
H 1.08805052 +1 121.3035149 +1 179.5011358 +1 7 6 5
H 1.09982412 +1 116.6024026 +1 -60.4566067 +1 8 3 2
H 1.10572936 +1 117.0949210 +1 179.9779393 +1 10 9 11
H 1.08815778 +1 119.9393755 +1 179.4792393 +1 11 10 12
H 1.08978355 +1 120.5569310 +1 -179.7424453 +1 12 11 13
H 1.08543680 +1 120.7546372 +1 -178.7238330 +1 13 12 11
H 1.09686740 +1 116.3735250 +1 -35.9977739 +1 14 9 2
H 1.10005469 +1 116.7606543 +1 -179.9845413 +1 16 15 17
H 1.08696279 +1 120.1094070 +1 -178.2866269 +1 17 16 18
H 1.08967643 +1 120.4275216 +1 -179.8044381 +1 18 17 19
H 1.08534471 +1 120.8683871 +1 179.4056291 +1 19 18 17
H 1.09861939 +1 116.3905756 +1 47.3504279 +1 20 15 2