PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
hg(ii)s4 (hgetcb10)
7920 Hg(II)S4 (HGETCB10)
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ΔHf: -9.2 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
Hg(II)S4 (HGETCB10)
H=-9.2 HR=PW91D
Hg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.53307237 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.53388964 +1 70.8051651 +1 0.0000000 +0 1 2 0
C 5.89093210 +1 157.3743528 +1 141.8070572 +1 1 2 3
C 4.44450804 +1 67.4871181 +1 73.6685458 +1 4 1 2
N 2.47756026 +1 26.1772204 +1 0.1668193 +1 5 4 1
S 2.53554787 +1 179.9985401 +1 169.4166797 +1 1 2 4
S 2.71428006 +1 89.4344381 +1 -159.6390372 +1 6 5 4
C 1.75301889 +1 87.7315364 +1 0.0866472 +1 3 1 2
N 1.32442988 +1 123.1587342 +1 179.8883627 +1 9 3 1
C 1.47868885 +1 122.7664055 +1 -179.6111358 +1 10 9 3
C 1.47864399 +1 122.7744625 +1 179.7766716 +1 10 9 11
C 1.52862280 +1 110.7875829 +1 -89.7254327 +1 11 10 9
C 1.52867087 +1 110.7793743 +1 -89.7620158 +1 12 10 9
H 2.11828310 +1 80.3632081 +1 -167.8043691 +1 6 5 8
H 1.77545282 +1 66.1339280 +1 139.0856676 +1 15 6 5
H 2.11932411 +1 56.1425863 +1 -70.9134076 +1 6 5 15
H 1.77513148 +1 66.0676576 +1 -71.8041732 +1 17 6 5
H 1.09686123 +1 138.8891633 +1 125.4822039 +1 4 1 5
H 1.10061127 +1 53.7368142 +1 -87.7661219 +1 4 1 2
H 1.09543864 +1 112.5510891 +1 95.2062693 +1 4 1 20
H 1.09518676 +1 79.3560736 +1 120.9516905 +1 5 4 6
H 1.10055417 +1 118.0554615 +1 -103.9917672 +1 5 4 22
H 1.09710531 +1 130.1611907 +1 -151.6064431 +1 5 4 23
H 1.11773666 +1 110.4950070 +1 122.7812455 +1 11 10 13
H 1.11436924 +1 108.7959655 +1 115.3709058 +1 11 10 25
H 1.11774429 +1 110.5042523 +1 122.7730593 +1 12 10 14
H 1.11438094 +1 108.7843132 +1 115.3826424 +1 12 10 27
H 1.10053182 +1 111.6360586 +1 61.1873896 +1 13 11 10
H 1.09537036 +1 112.2315966 +1 -120.3611893 +1 13 11 29
H 1.09699828 +1 110.8327370 +1 -120.6133732 +1 13 11 30
H 1.10052687 +1 111.6240465 +1 61.4773064 +1 14 12 10
H 1.09702998 +1 110.8201173 +1 119.0042213 +1 14 12 32
H 1.09528185 +1 112.2615046 +1 120.6234380 +1 14 12 33
C 1.32450455 +1 115.7948687 +1 -141.4058401 +1 6 5 17
C 1.11757775 +1 37.2304002 +1 39.3999858 +1 16 15 6
C 1.11414301 +1 41.3345385 +1 35.7079089 +1 17 6 18