Accuracy
cs(i)o6(plus) (csthxd)
6285 Cs(I)O6(+) (CSTHXD)
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Geometry predicted using PM7
ΔHf: -193.4 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.
CHARGE=1 PM7
Cs(I)O6(+) (CSTHXD)
H=-193.4 HR=PW91D
Cs 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 3.11202876 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 3.76809710 +1 130.8466155 +1 0.0000000 +0 1 2 0
C 2.38597186 +1 71.7620444 +1 -25.9305514 +1 3 1 2
C 1.53057874 +1 136.7466499 +1 -31.2257238 +1 4 3 1
C 2.33785037 +1 80.9164674 +1 36.7810182 +1 2 1 3
C 1.42388148 +1 105.9076978 +1 -30.6603869 +1 2 1 6
C 1.42370998 +1 106.7245325 +1 -121.6470884 +1 2 1 7
C 1.53037490 +1 104.6942999 +1 -51.3679267 +1 8 2 1
C 2.39095494 +1 136.6278877 +1 94.6394765 +1 9 8 2
C 1.53059285 +1 136.6324465 +1 0.8068562 +1 10 9 8
C 2.38606091 +1 136.7354429 +1 -86.5951145 +1 11 10 9
C 1.53059097 +1 136.8411211 +1 -1.1705930 +1 12 11 10
H 2.19785367 +1 98.9809497 +1 -159.0615568 +1 3 1 4
H 1.80516029 +1 65.7642474 +1 34.9002807 +1 14 3 1
H 1.10804984 +1 86.3994564 +1 -112.3371613 +1 3 1 14
H 1.10579483 +1 159.6160498 +1 -142.9424489 +1 3 1 16
H 1.10799856 +1 87.3257315 +1 118.8026985 +1 4 3 5
H 1.10581756 +1 96.0572864 +1 109.5087871 +1 4 3 18
H 1.10598769 +1 111.9233488 +1 -152.4832275 +1 5 4 3
H 1.10702017 +1 111.8866246 +1 123.1461415 +1 5 4 20
H 1.10593503 +1 137.1148293 +1 173.5812029 +1 6 2 1
H 1.10721215 +1 77.4484626 +1 -104.9348271 +1 6 2 22
H 1.10803001 +1 110.5407020 +1 -67.3606243 +1 7 2 1
H 1.10573706 +1 108.4364725 +1 -120.2391810 +1 7 2 24
H 1.10798126 +1 110.6445873 +1 120.0436835 +1 8 2 9
H 1.10588996 +1 108.2917954 +1 120.2036162 +1 8 2 26
H 1.10599063 +1 111.9200118 +1 122.2244030 +1 9 8 10
H 1.10702664 +1 111.8728680 +1 123.0953769 +1 9 8 28
H 1.10591944 +1 93.6808004 +1 127.8312121 +1 10 9 11
H 1.10715065 +1 89.9642683 +1 109.3492062 +1 10 9 30
H 1.10801029 +1 111.3424480 +1 110.0574549 +1 11 10 12
H 1.10576620 +1 112.1150498 +1 123.2644490 +1 11 10 32
H 1.10800376 +1 87.6259141 +1 119.2629627 +1 12 11 13
H 1.10572270 +1 95.6788074 +1 109.5298024 +1 12 11 34
H 1.10595753 +1 111.9344799 +1 -151.5152408 +1 13 12 11
H 1.10697999 +1 111.8685985 +1 123.1266336 +1 13 12 36
O 1.42337382 +1 103.9401918 +1 119.2613788 +1 13 12 37
O 1.42382756 +1 52.6252181 +1 23.4849785 +1 3 1 17
O 1.42342169 +1 103.9422192 +1 119.1871932 +1 5 4 21
O 1.42331755 +1 103.9801431 +1 119.2435834 +1 9 8 29
O 1.42377519 +1 104.6243144 +1 117.1762798 +1 11 10 33
C 1.10712443 +1 35.3179218 +1 -35.6901320 +1 15 14 3