PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
pb(ch3)3(ch3s)r
8106 Pb(CH3)3(CH3S) (Geo)
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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)
<Pb-S> <Pb-C> GR=PW91D
S 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Pb 2.51557000 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.24740200 +1 104.8611039 +1 0.0000000 +0 2 1 0
C 2.08946459 +1 106.4022788 +1 117.0213135 +1 2 1 3
C 2.09204122 +1 108.1077970 +1 125.7195863 +1 2 1 4
H 1.07720091 +1 106.4290497 +1 168.6246256 +1 3 2 1
H 1.07704945 +1 106.6828937 +1 120.1489923 +1 3 2 6
H 1.07843016 +1 106.4638817 +1 119.8754111 +1 3 2 7
H 1.08915582 +1 108.9515873 +1 61.5520611 +1 4 2 1
H 1.08787860 +1 108.9883965 +1 120.2919065 +1 4 2 9
H 1.08944186 +1 108.8902986 +1 120.1298895 +1 4 2 10
H 1.08799227 +1 108.8832615 +1 -174.2022748 +1 5 2 1
H 1.08891223 +1 108.8666705 +1 120.0246952 +1 5 2 12
H 1.08776579 +1 109.0768143 +1 119.8966053 +1 5 2 13
C 1.82302775 +1 101.6896108 +1 62.3049967 +1 1 2 3
H 1.09356696 +1 111.8588416 +1 61.4470729 +1 15 1 2
H 1.09756554 +1 108.0576408 +1 118.7650406 +1 15 1 16
H 1.09405839 +1 111.7839014 +1 118.6678383 +1 15 1 17