PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
bi(iii)cn2br2 (bimhua)
8224 Bi(III)CN2Br2 (BIMHUA)
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ΔHf: 68.4 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)CN2Br2 (BIMHUA)
H=68.4 HR=PW91D
Bi 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Br 2.77353668 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.46111918 +1 72.8647690 +1 0.0000000 +0 1 2 0
C 2.30295608 +1 95.5197488 +1 -89.2010874 +1 1 2 3
C 1.38855832 +1 119.1345317 +1 -20.2166235 +1 4 1 2
H 1.09210988 +1 122.6676561 +1 2.8539759 +1 5 4 1
C 1.39693900 +1 119.0753698 +1 179.6954884 +1 5 4 6
H 1.08720253 +1 119.6879945 +1 -179.9903534 +1 7 5 4
C 1.39323352 +1 120.2640860 +1 179.9192210 +1 7 5 8
H 1.08696571 +1 120.0578304 +1 179.9921610 +1 9 7 5
C 1.35081952 +1 121.8058361 +1 -90.5248041 +1 3 1 2
H 1.10005564 +1 117.2327414 +1 -1.4372573 +1 11 3 1
C 1.39918050 +1 122.1048639 +1 -179.9426110 +1 11 3 12
H 1.08675986 +1 120.0407598 +1 -179.9686686 +1 13 11 3
C 1.39262543 +1 118.9744140 +1 179.8860496 +1 13 11 14
H 1.08962435 +1 120.4916477 +1 -179.8935061 +1 15 13 11
C 1.39242593 +1 119.0264971 +1 179.9995151 +1 15 13 16
H 1.08705465 +1 120.9769695 +1 179.9383669 +1 17 15 13
C 1.35165855 +1 119.3252309 +1 178.6097476 +1 3 1 11
H 1.09993426 +1 117.3214558 +1 1.5851486 +1 19 3 1
Br 2.77666600 +1 95.7889517 +1 -146.2402031 +1 1 4 2
N 2.47188605 +1 107.5416222 +1 -73.9226351 +1 1 2 6
C 1.35148178 +1 120.7532244 +1 14.0182748 +1 22 1 2
H 1.10211894 +1 117.1239279 +1 -5.6919546 +1 23 22 1
C 1.39917155 +1 122.0253229 +1 -179.7009314 +1 23 22 24
H 1.08758042 +1 120.1493669 +1 -179.8100397 +1 25 23 22
C 1.39309456 +1 118.9586838 +1 179.9533572 +1 25 23 26
H 1.09007323 +1 120.4549921 +1 -179.9076483 +1 27 25 23
C 1.39299357 +1 119.0757342 +1 -179.8914198 +1 27 25 28
H 1.08761435 +1 120.8997387 +1 179.7758999 +1 29 27 25
C 1.35148664 +1 120.0922266 +1 174.9350839 +1 22 1 23
H 1.10254475 +1 117.1964338 +1 5.3417312 +1 31 22 1
C 1.39297748 +1 119.8825160 +1 179.9393189 +1 9 7 10
C 1.39715694 +1 120.2801095 +1 0.1337805 +1 33 9 7
H 1.09238658 +1 118.2482321 +1 -179.7795679 +1 34 33 9
H 1.08731903 +1 120.0652132 +1 -179.9843581 +1 33 9 34