PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cis (Me2S)2NiCl2
3600 cis (Me2S)2NiCl2
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ΔHf: -89.2 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.
UHF SHIFT=80 PM7
cis (Me2S)2NiCl2
H=-89.2 HR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.24975412 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.25241513 +1 128.2840317 +1 0.0000000 +0 1 2 0
Cl 2.23065668 +1 100.1355674 +1 -111.8481078 +1 1 2 3
Cl 2.22692544 +1 101.1534350 +1 113.1594524 +1 1 2 3
C 1.83105433 +1 107.8810279 +1 129.3100130 +1 2 1 3
C 1.83149240 +1 107.9602543 +1 107.2755219 +1 2 1 6
C 1.83150299 +1 107.8479816 +1 128.1583029 +1 3 1 2
C 1.83125887 +1 108.2320635 +1 107.3660428 +1 3 1 8
H 1.10248771 +1 109.5161608 +1 -65.9585875 +1 6 2 1
H 1.10123482 +1 109.7142964 +1 65.3895861 +1 7 2 1
H 1.09999896 +1 113.4699452 +1 -118.0426896 +1 7 2 11
H 1.09382058 +1 111.0066081 +1 174.9174892 +1 8 3 1
H 1.09954574 +1 113.5952605 +1 -122.5429714 +1 8 3 13
H 1.09385122 +1 110.9746548 +1 -175.1810641 +1 9 3 1
H 1.09948015 +1 113.6113603 +1 117.9191590 +1 6 2 10
H 1.09958834 +1 113.5266424 +1 122.4930788 +1 9 3 15
H 1.09371261 +1 111.0855702 +1 122.7088852 +1 6 2 16
H 1.09381293 +1 111.0287901 +1 -122.4383692 +1 7 2 12
H 1.10186936 +1 109.5585672 +1 -118.0170773 +1 8 3 14
H 1.10167055 +1 109.6380049 +1 118.0199645 +1 9 3 17