PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
pb(ii)s4 (iptcpb)
8114 Pb(II)S4 (IPTCPB)
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ΔHf: -41.0 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(II)S4 (IPTCPB)
H=-41.0 HR=PW91D
Pb 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.76011195 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.93564646 +1 62.2486312 +1 0.0000000 +0 1 2 0
S 2.75196381 +1 88.5088557 +1 -87.5360967 +1 1 2 3
S 2.96117556 +1 87.6927124 +1 -62.0468564 +1 1 2 4
C 1.75688425 +1 92.6705790 +1 10.6183304 +1 2 1 3
C 1.74134529 +1 86.7214524 +1 78.7552222 +1 5 1 2
N 1.32862971 +1 123.1382576 +1 162.3121238 +1 6 2 1
N 1.32894104 +1 122.2217226 +1 -163.4135081 +1 7 5 1
C 1.49483393 +1 124.6944890 +1 -2.4677376 +1 8 6 2
C 1.49650443 +1 121.1432159 +1 -177.7125006 +1 8 6 10
C 1.49480790 +1 124.7417070 +1 176.0561951 +1 9 7 5
C 1.49643402 +1 121.0717404 +1 -177.1154233 +1 9 7 12
C 1.53171593 +1 111.7841723 +1 65.3405769 +1 10 8 6
C 1.53309602 +1 111.6403085 +1 -127.1084650 +1 10 8 14
C 1.53352215 +1 110.4083748 +1 -122.5865054 +1 11 8 6
C 1.53347458 +1 109.7267746 +1 -124.1360659 +1 11 8 16
C 1.53176767 +1 111.7991625 +1 66.1933704 +1 12 9 7
C 1.53328958 +1 111.6827956 +1 -127.1776516 +1 12 9 18
C 1.53371180 +1 110.4381061 +1 -123.8678622 +1 13 9 7
C 1.53331840 +1 109.7093171 +1 -124.0806607 +1 13 9 20
H 1.12971955 +1 106.2940155 +1 -116.2852050 +1 10 8 15
H 1.13027934 +1 109.4776339 +1 -117.9883892 +1 11 8 17
H 1.12965556 +1 106.2884342 +1 -116.2855360 +1 12 9 19
H 1.13023859 +1 109.4454652 +1 -118.0784208 +1 13 9 21
H 1.09633032 +1 111.8122801 +1 37.1216646 +1 14 10 8
H 1.09855081 +1 113.0038865 +1 -120.5827616 +1 14 10 26
H 1.09618737 +1 110.5365431 +1 -119.2716644 +1 14 10 27
H 1.09723795 +1 111.5551460 +1 -36.0205429 +1 15 10 8
H 1.09855242 +1 112.9266174 +1 120.4597414 +1 15 10 29
H 1.09575288 +1 110.4676064 +1 119.3739023 +1 15 10 30
H 1.09811449 +1 111.1066467 +1 51.7940030 +1 16 11 8
H 1.09788741 +1 110.1734568 +1 118.5951491 +1 16 11 32
H 1.09444559 +1 113.2106464 +1 120.1075440 +1 16 11 33
H 1.09728132 +1 110.3369662 +1 -172.4512576 +1 17 11 8
H 1.09962073 +1 110.8367699 +1 118.4406777 +1 17 11 35
H 1.09395246 +1 113.1015685 +1 120.9767561 +1 17 11 36
H 1.09844781 +1 113.0117461 +1 -82.6137944 +1 18 12 9
H 1.09619372 +1 110.5253414 +1 -119.2532957 +1 18 12 38
H 1.09619008 +1 111.7952270 +1 -120.1309217 +1 18 12 39
H 1.09849817 +1 112.9256675 +1 83.8619293 +1 19 12 9
H 1.09576856 +1 110.4578181 +1 119.3553123 +1 19 12 41
H 1.09728520 +1 111.5267986 +1 120.1526429 +1 19 12 42
H 1.09806537 +1 111.1121101 +1 51.4050351 +1 20 13 9
H 1.09442321 +1 113.2360827 +1 -121.3475051 +1 20 13 44
H 1.09792152 +1 110.1357669 +1 -120.0611602 +1 20 13 45
H 1.09973235 +1 110.8165262 +1 -54.7864888 +1 21 13 9
H 1.09403283 +1 113.0595232 +1 120.8869733 +1 21 13 47
H 1.09712072 +1 110.3765416 +1 120.5725274 +1 21 13 48