Accuracy
mg(ii)o2br2 (mgbeet)
4290 Mg(II)O2Br2 (MGBEET)
(Previous)
(Back)
(Next)
Geometry predicted using PM7
ΔHf: -238.2 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
Mg(II)O2Br2 (MGBEET)
H=-238.2 HR=PW91D
Mg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Br 2.57350519 +1 0.0000000 +0 0.0000000 +0 1 0 0
Br 2.58574330 +1 126.1099258 +1 0.0000000 +0 1 2 0
O 2.08314537 +1 102.1643557 +1 119.1101419 +1 1 2 3
C 1.44260289 +1 113.7704743 +1 33.5438021 +1 4 1 2
C 1.51649049 +1 105.5687011 +1 59.0489662 +1 5 4 1
C 3.12087071 +1 153.8310682 +1 86.8698638 +1 1 2 4
C 1.51435177 +1 70.6307054 +1 22.0489408 +1 7 1 2
C 2.41065049 +1 106.7583147 +1 60.1816034 +1 8 7 1
C 1.51428408 +1 137.6685770 +1 -110.8495931 +1 9 8 7
O 1.44772683 +1 32.9138104 +1 6.9910302 +1 9 8 10
H 3.39864032 +1 96.1027069 +1 -108.8179730 +1 4 1 5
H 1.75151394 +1 55.9720313 +1 6.1952593 +1 12 4 1
H 1.76927930 +1 60.3826388 +1 63.0503958 +1 13 12 4
H 2.06523249 +1 140.8263662 +1 -18.0818569 +1 4 1 12
H 1.80637519 +1 61.2521576 +1 -42.1600483 +1 15 4 1
H 1.10552186 +1 106.8963213 +1 119.5392245 +1 5 4 6
H 1.10794778 +1 109.1170764 +1 118.8806167 +1 5 4 17
H 1.10095496 +1 110.3089198 +1 179.0336524 +1 6 5 4
H 1.09719816 +1 111.6500261 +1 -119.4781841 +1 6 5 19
H 1.10486399 +1 113.2369154 +1 -122.9806902 +1 6 5 20
H 1.10445645 +1 57.7916034 +1 -135.4343023 +1 7 1 8
H 1.09801126 +1 160.4064561 +1 35.7692983 +1 7 1 22
H 1.10220847 +1 89.7488223 +1 93.3093618 +1 7 1 11
H 1.10930068 +1 112.9124773 +1 -148.8059926 +1 8 7 9
H 1.10531809 +1 112.4145249 +1 -123.4370243 +1 8 7 25
H 1.10616234 +1 92.2323048 +1 122.5333115 +1 9 8 11
H 1.10516660 +1 87.0243541 +1 110.1161988 +1 9 8 27
H 1.10503720 +1 113.6125565 +1 85.3746804 +1 10 9 8
H 1.09904083 +1 111.0949516 +1 118.8788268 +1 10 9 29
H 1.10481202 +1 111.7489952 +1 118.7953298 +1 10 9 30
C 1.10599002 +1 37.3132505 +1 -38.7529804 +1 13 12 14
C 1.11316145 +1 35.3134421 +1 45.5001743 +1 16 15 4