Accuracy
pb(iv)c4 (vadrau)
8078 Pb(IV)C4 (VADRAU)
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Geometry predicted using PM7
ΔHf: 30.1 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)C4 (VADRAU)
H=30.1 HR=PW91D
Pb 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.12311396 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.12312520 +1 109.4793966 +1 0.0000000 +0 1 2 0
H 1.08456306 +1 108.4888417 +1 179.8753617 +1 2 1 3
H 1.08454475 +1 108.4936481 +1 -179.4152046 +1 3 1 2
H 1.08456940 +1 108.5064125 +1 120.0149944 +1 3 1 5
H 1.08458176 +1 108.4816525 +1 120.0026429 +1 3 1 6
H 1.08456363 +1 108.5080247 +1 -120.0139038 +1 2 1 4
H 1.08458015 +1 108.4848717 +1 -120.0056751 +1 2 1 8
C 2.12315298 +1 109.4576134 +1 119.9527966 +1 1 2 3
H 1.08455479 +1 108.4926958 +1 -179.4627536 +1 10 1 2
H 1.08456146 +1 108.5011396 +1 119.9993635 +1 10 1 11
H 1.08455395 +1 108.5030219 +1 120.0081895 +1 10 1 12
C 2.12304379 +1 109.5022194 +1 119.9878175 +1 1 2 10
H 1.08455298 +1 108.4912194 +1 -179.8160960 +1 14 1 2
H 1.08456573 +1 108.4990432 +1 119.9881459 +1 14 1 15
H 1.08458760 +1 108.4958976 +1 120.0055348 +1 14 1 16