PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
pb(ch3)3(ch3s)
8105 Pb(CH3)3(CH3S)
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ΔHf: 22.4 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.
Dipole: 2.5 Debye, 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(CH3)3(CH3S)
H=22.4 HR=PW91D D=2.5 DR=PW91D
S 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Pb 2.41257110 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.11551726 +1 108.9380620 +1 0.0000000 +0 2 1 0
C 2.11304039 +1 106.2672833 +1 119.8476407 +1 2 1 3
C 2.11517405 +1 108.8788095 +1 119.7868226 +1 2 1 4
H 1.08588137 +1 108.6529224 +1 166.5890742 +1 3 2 1
H 1.08542913 +1 108.8489025 +1 120.1277203 +1 3 2 6
H 1.08687579 +1 108.6300388 +1 120.0200300 +1 3 2 7
H 1.08701052 +1 108.6536129 +1 63.1916317 +1 4 2 1
H 1.08580011 +1 108.7658335 +1 120.1858507 +1 4 2 9
H 1.08721870 +1 108.6338373 +1 120.1408824 +1 4 2 10
H 1.08580604 +1 108.6792832 +1 -177.4124338 +1 5 2 1
H 1.08682073 +1 108.6048236 +1 120.0051126 +1 5 2 12
H 1.08555409 +1 108.8475683 +1 119.8615431 +1 5 2 13
C 1.82571534 +1 102.5563942 +1 57.0240039 +1 1 2 3
H 1.09382711 +1 111.9450641 +1 61.7930643 +1 15 1 2
H 1.09766520 +1 107.8594771 +1 118.6356494 +1 15 1 16
H 1.09394789 +1 111.9415130 +1 118.6361466 +1 15 1 17