Accuracy
Ni(II)S4Br2 (ZOTVUZ)
3584 Ni(II)S4Br2 (ZOTVUZ)
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Geometry predicted using PM7
ΔHf: 6.4 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.
UHF TRIPLET PM7
Ni(II)S4Br2 (ZOTVUZ)
H=6.4 HR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.38312442 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.37632316 +1 86.8735213 +1 0.0000000 +0 1 2 0
S 4.63076021 +1 94.3476969 +1 92.7871326 +1 1 2 3
N 1.87352452 +1 87.1321550 +1 -5.8903734 +1 1 2 4
C 1.83161505 +1 115.6775673 +1 116.4838144 +1 2 1 3
C 1.85929026 +1 105.4394771 +1 -108.9605269 +1 2 1 6
C 1.51528406 +1 110.9764729 +1 -34.1681616 +1 7 2 1
C 1.83059605 +1 115.2712391 +1 -94.7277231 +1 3 1 2
C 1.18033050 +1 164.6875848 +1 140.4719129 +1 5 1 2
S 2.38286298 +1 93.0332515 +1 179.9420654 +1 1 5 2
C 1.83128385 +1 115.8056212 +1 -22.6449702 +1 11 1 5
C 1.85861060 +1 105.5898290 +1 109.1692348 +1 11 1 12
C 1.51546883 +1 111.0982455 +1 33.0823580 +1 13 11 1
S 1.85028011 +1 113.6606282 +1 -50.4181272 +1 14 13 11
N 1.87310686 +1 92.7592978 +1 23.5552666 +1 1 2 6
C 1.18015219 +1 166.7673620 +1 37.6976696 +1 16 1 2
S 1.61806521 +1 179.6314776 +1 -52.7069329 +1 17 16 1
C 1.83031323 +1 100.7632175 +1 -78.1610819 +1 15 14 13
H 1.09765712 +1 113.3726429 +1 -50.8879276 +1 6 2 1
H 1.09799640 +1 109.0278922 +1 119.0706259 +1 6 2 20
H 1.09417966 +1 111.1959948 +1 118.6830256 +1 6 2 21
H 1.10609458 +1 110.1811571 +1 124.1886667 +1 7 2 8
H 1.10839803 +1 107.8475332 +1 114.9479046 +1 7 2 23
H 1.10745738 +1 110.4361238 +1 174.3118868 +1 8 7 2
H 1.11264446 +1 111.5806818 +1 116.5856112 +1 8 7 25
H 1.09957761 +1 109.1443595 +1 -61.1242766 +1 9 3 1
H 1.09591862 +1 113.4735819 +1 118.5759698 +1 9 3 27
H 1.09403705 +1 111.1738728 +1 122.5229809 +1 9 3 28
H 1.09421176 +1 111.2145814 +1 173.7727247 +1 12 11 1
H 1.09765150 +1 113.4329277 +1 -122.3411118 +1 12 11 30
H 1.09815233 +1 109.0022885 +1 -119.0207807 +1 12 11 31
H 1.10865127 +1 107.7796131 +1 120.8540697 +1 13 11 14
H 1.10613405 +1 110.2068915 +1 114.9253863 +1 13 11 33
H 1.11268155 +1 111.5485631 +1 119.9677077 +1 14 13 15
H 1.10739596 +1 110.4135528 +1 116.6209843 +1 14 13 35
H 1.09584943 +1 113.5070280 +1 52.9092748 +1 19 15 14
H 1.09428299 +1 111.0992248 +1 -122.4377366 +1 19 15 37
H 1.09959583 +1 109.2413638 +1 -118.7970418 +1 19 15 38