Accuracy
pb(ii)o2(plus) (ambopb)
8091 Pb(II)O2(+) (AMBOPB)
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Geometry predicted using PM7
ΔHf: 123.3 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
Pb(II)O2(+) (AMBOPB)
H=123.3 HR=PW91D
Pb 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.17236099 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.10825980 +1 60.9750483 +1 0.0000000 +0 2 1 0
N 5.15476816 +1 105.2617603 +1 179.5954110 +1 3 2 1
C 1.29652710 +1 35.6135489 +1 0.3989942 +1 3 2 4
C 1.44205325 +1 125.6412873 +1 -179.9600095 +1 5 3 2
C 1.39562522 +1 119.3911271 +1 -179.7283553 +1 6 5 3
C 1.39822030 +1 118.9157520 +1 -179.9109737 +1 7 6 5
C 1.38389595 +1 120.7206666 +1 0.0177969 +1 8 7 6
C 1.41801512 +1 120.2883477 +1 0.0108711 +1 9 8 7
C 1.39685997 +1 118.9094737 +1 -179.9405454 +1 6 5 7
H 0.99579279 +1 76.8453863 +1 179.1422217 +1 4 3 2
H 0.99757466 +1 165.5107897 +1 -172.9513539 +1 4 3 12
H 1.09030035 +1 120.6086541 +1 179.9707852 +1 7 6 8
H 1.09445457 +1 119.3212154 +1 179.9888960 +1 8 7 9
H 1.09129771 +1 120.1257308 +1 179.9404936 +1 9 8 10
H 1.08876847 +1 120.3141598 +1 -0.0997498 +1 11 6 5