Accuracy
Mo(III)I3O3 (FIRHUJ)
6167 Mo(III)I3O3 (FIRHUJ)
(Previous)
(Back)
(Next)
Geometry predicted using PM7
ΔHf: -138.2 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.
UHF QUARTET PM7
Mo(III)I3O3 (FIRHUJ)
H=-138.2 HR=PW91D
Mo 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.71344815 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.82342422 +1 93.0515712 +1 0.0000000 +0 1 2 0
O 2.42505398 +1 91.1435134 +1 -168.7112273 +1 1 3 2
O 2.26817383 +1 98.6203752 +1 87.2001978 +1 1 2 3
C 1.43609422 +1 125.3650315 +1 -53.0434327 +1 4 1 5
C 1.53001046 +1 107.0992525 +1 -106.1418921 +1 6 4 1
C 1.44819872 +1 120.6510927 +1 97.4088354 +1 5 1 2
C 1.52609791 +1 105.8015461 +1 -173.8830798 +1 8 5 1
C 1.53638979 +1 103.2007441 +1 31.7198752 +1 9 8 5
C 1.45110405 +1 121.8554355 +1 -144.8192358 +1 5 1 8
I 2.81651652 +1 92.1082314 +1 93.7668842 +1 1 2 5
O 2.30705313 +1 92.8716938 +1 87.9030603 +1 1 2 12
C 1.43665666 +1 110.4029091 +1 -132.8264619 +1 4 1 6
C 1.53179637 +1 107.4873974 +1 115.8637303 +1 14 4 1
C 1.44531814 +1 121.6560444 +1 87.5149811 +1 13 1 2
C 1.44945267 +1 122.2758711 +1 -148.2017790 +1 13 1 16
C 1.52664596 +1 106.5951798 +1 -173.4708698 +1 16 13 1
C 1.53499391 +1 103.6340903 +1 28.4741733 +1 18 16 13
H 1.10321208 +1 105.9313798 +1 -120.9359053 +1 6 4 7
H 1.10545196 +1 111.3428588 +1 101.6043806 +1 7 6 4
H 1.10460570 +1 107.6269767 +1 119.8991443 +1 8 5 9
H 1.10358150 +1 111.7648460 +1 -119.8030635 +1 9 8 10
H 1.10520128 +1 111.1400546 +1 93.8466750 +1 10 9 8
H 1.10134064 +1 107.2601741 +1 33.4907952 +1 11 5 1
H 1.10570250 +1 105.3568301 +1 -121.7001850 +1 14 4 15
H 1.10202841 +1 111.5505338 +1 133.5500368 +1 15 14 4
H 1.10228955 +1 104.0585781 +1 -120.8672139 +1 16 13 18
H 1.10232015 +1 106.9495356 +1 35.2658152 +1 17 13 1
H 1.10283002 +1 111.9206472 +1 121.0219957 +1 18 16 19
H 1.10257183 +1 111.8951125 +1 -145.6435512 +1 19 18 16
H 1.10121194 +1 105.4071703 +1 -116.6944975 +1 6 4 20
H 1.10130417 +1 111.7758194 +1 118.5403140 +1 7 6 21
H 1.10318297 +1 103.7887310 +1 118.6014455 +1 8 5 22
H 1.10257162 +1 111.9941878 +1 -119.3095645 +1 9 8 23
H 1.10236834 +1 111.8949308 +1 118.6184064 +1 10 9 24
H 1.10485906 +1 103.7219896 +1 -117.5102868 +1 11 5 25
H 1.10367835 +1 106.0870629 +1 -116.4617172 +1 14 4 26
H 1.10330134 +1 111.5238830 +1 118.7680648 +1 15 14 27
H 1.10513303 +1 107.1068015 +1 -118.5873295 +1 16 13 28
H 1.10478155 +1 103.6501175 +1 -117.7890848 +1 17 13 29
H 1.10397894 +1 111.6535957 +1 119.0950480 +1 18 16 30
H 1.10551134 +1 111.1588131 +1 -118.4225819 +1 19 18 31