PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
pb(iv)o6c (nestag)
8098 Pb(IV)O6C (NESTAG)
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ΔHf: -225.8 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
Pb(IV)O6C (NESTAG)
H=-225.8 HR=PW91D
Pb 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.01074591 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.21582557 +1 90.0598495 +1 0.0000000 +0 2 1 0
C 1.98241578 +1 126.7854839 +1 -31.1873519 +1 1 2 3
C 2.88460417 +1 113.8287575 +1 -124.3085615 +1 1 2 4
C 1.49228308 +1 150.3593149 +1 -9.7238546 +1 5 1 2
O 1.32848824 +1 38.3841698 +1 -142.9180674 +1 5 1 4
O 1.21340448 +1 82.9853165 +1 177.1099682 +1 5 1 7
C 2.87349735 +1 115.4878321 +1 -111.7300282 +1 1 2 5
C 1.49104786 +1 150.9671702 +1 32.5144445 +1 9 1 2
O 1.33143909 +1 38.7791822 +1 167.6428718 +1 9 1 4
O 1.21295583 +1 82.2565319 +1 -178.7024548 +1 9 1 11
C 1.39411104 +1 119.1407588 +1 2.3315004 +1 4 1 2
C 1.39310446 +1 117.8025949 +1 179.9646580 +1 13 4 1
C 1.39517481 +1 120.5066497 +1 -0.1270382 +1 14 13 4
C 1.39263609 +1 120.3592501 +1 -0.2412818 +1 15 14 13
C 1.39528847 +1 120.4753825 +1 0.1176245 +1 16 15 14
H 2.42610419 +1 179.4348845 +1 -149.8550604 +1 2 1 3
H 1.77909317 +1 90.4265975 +1 -40.0528915 +1 18 2 3
H 1.77373415 +1 60.2947882 +1 96.0461546 +1 19 18 2
H 1.10042506 +1 110.7611094 +1 -104.1360659 +1 6 5 8
H 1.10096232 +1 111.4320164 +1 -118.9200594 +1 6 5 21
H 1.09981017 +1 110.8788936 +1 -121.0506733 +1 6 5 22
H 1.10080045 +1 112.2820940 +1 -175.6176398 +1 10 9 12
H 1.10055209 +1 110.5710056 +1 -120.6647670 +1 10 9 24
H 1.10088629 +1 110.3636611 +1 -118.6569837 +1 10 9 25
H 1.09535005 +1 122.8426330 +1 -178.8234144 +1 13 4 14
H 1.08899402 +1 119.4908224 +1 -179.6258833 +1 14 13 15
H 1.08952271 +1 119.7505396 +1 -179.6432851 +1 15 14 16
H 1.08948624 +1 120.2507152 +1 -179.6477493 +1 16 15 17
H 1.09982248 +1 119.6363873 +1 -179.2647331 +1 17 16 15
C 1.21421130 +1 30.8546756 +1 -175.1115762 +1 3 2 1
C 1.10165661 +1 36.1491061 +1 -37.5982787 +1 19 18 20