Accuracy
in(iii)n2ibrin (cihpoy)
5998 In(III)N2IBrIn (CIHPOY)
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Geometry predicted using PM7
ΔHf: -136.0 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)N2IBrIn (CIHPOY)
H=-136.0 HR=PW91D
In 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
In 2.80618386 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.79839734 +1 97.6832110 +1 0.0000000 +0 1 2 0
Br 2.54570708 +1 101.2494792 +1 -97.3083089 +1 1 2 3
N 2.46618903 +1 112.0665440 +1 -172.5263715 +1 1 2 4
N 2.49708325 +1 120.6302001 +1 -27.8190378 +1 2 1 3
N 2.43225510 +1 107.6949061 +1 81.1432504 +1 2 1 6
N 2.48715018 +1 109.8002123 +1 79.8530031 +1 1 2 5
C 1.50237048 +1 109.4975330 +1 106.4645287 +1 6 2 1
C 1.53860464 +1 110.6217788 +1 -34.3200121 +1 9 6 2
C 1.50005353 +1 106.2026254 +1 81.7823177 +1 5 1 2
C 1.50098031 +1 109.7044698 +1 -114.7311581 +1 8 1 2
C 1.49374180 +1 110.8364013 +1 -119.8750214 +1 6 2 9
C 1.49579507 +1 112.8411568 +1 -120.8837695 +1 6 2 13
C 1.49554678 +1 113.0187952 +1 25.4144330 +1 7 2 1
C 1.49605155 +1 112.6757429 +1 121.4318670 +1 7 2 15
C 1.49508507 +1 112.2768733 +1 119.3263044 +1 5 1 11
C 1.49574045 +1 114.3536845 +1 122.5587957 +1 5 1 17
C 1.49437405 +1 110.5289640 +1 119.8789741 +1 8 1 12
C 1.49649847 +1 113.4961963 +1 120.3370837 +1 8 1 19
H 1.11148317 +1 111.8340766 +1 -122.2200112 +1 9 6 10
H 1.11303213 +1 109.4994649 +1 -116.6354269 +1 9 6 21
H 1.11134363 +1 109.3441524 +1 -175.5832677 +1 10 9 6
H 1.11709766 +1 110.5007775 +1 115.8301138 +1 10 9 23
H 1.11818945 +1 108.7034485 +1 -69.1222508 +1 11 5 1
H 1.11076776 +1 111.9780943 +1 -116.4637089 +1 11 5 25
H 1.11242925 +1 111.7536358 +1 157.7880013 +1 12 8 1
H 1.11247740 +1 109.5491341 +1 116.6696952 +1 12 8 27
H 1.10275071 +1 110.7585364 +1 65.8843636 +1 13 6 2
H 1.10395283 +1 109.8506083 +1 -119.1092655 +1 13 6 29
H 1.10033540 +1 113.3345440 +1 -120.1752153 +1 13 6 30
H 1.10509563 +1 110.7554884 +1 71.4563390 +1 14 6 2
H 1.10291926 +1 110.3186387 +1 -118.2317389 +1 14 6 32
H 1.09994400 +1 113.2344063 +1 -121.5588194 +1 14 6 33
H 1.10796470 +1 109.7695981 +1 56.9056073 +1 15 7 2
H 1.10413559 +1 111.1972397 +1 -118.5544487 +1 15 7 35
H 1.09898912 +1 113.2381087 +1 -121.1050662 +1 15 7 36
H 1.10017436 +1 111.1652723 +1 47.1580962 +1 16 7 2
H 1.10738314 +1 110.0361348 +1 -118.1230053 +1 16 7 38
H 1.09991346 +1 113.0567342 +1 -119.9182094 +1 16 7 39
H 1.10139688 +1 110.8552613 +1 -46.2421748 +1 17 5 1
H 1.10033061 +1 113.1715664 +1 -121.6435216 +1 17 5 41
H 1.10512562 +1 110.4751412 +1 -120.1671189 +1 17 5 42
H 1.10235668 +1 110.5100161 +1 -63.9379235 +1 18 5 1
H 1.10045429 +1 112.9794355 +1 -120.2777282 +1 18 5 44
H 1.10346066 +1 110.5355721 +1 -120.4550981 +1 18 5 45
H 1.10266945 +1 111.1150298 +1 -58.6733761 +1 19 8 1
H 1.09925057 +1 113.4413393 +1 -121.4145644 +1 19 8 47
H 1.10766118 +1 109.7681869 +1 -119.9276788 +1 19 8 48
H 1.10714064 +1 110.1889076 +1 -67.3211151 +1 20 8 1
H 1.09961481 +1 113.1275509 +1 -119.8582590 +1 20 8 50
H 1.10166393 +1 110.6761339 +1 -121.7372070 +1 20 8 51
Br 2.52927374 +1 102.2549849 +1 93.3356355 +1 2 1 7
Br 2.57325248 +1 95.4911166 +1 97.8201908 +1 2 1 53