PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
trans (Me2S)2NiBr2
4329 trans (Me2S)2NiBr2
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ΔHf: -77.1 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 PM7
trans (Me2S)2NiBr2
H=-77.1 HR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.29202212 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.29412234 +1 108.5664536 +1 180.0000000 +0 1 2 0
Br 2.27544315 +1 102.9069791 +1 112.9061646 +1 1 2 3
Br 2.27471193 +1 106.8753346 +1 137.0347946 +1 1 2 4
C 1.83293981 +1 110.8355880 +1 90.3329892 +1 2 1 3
C 1.83274916 +1 108.5928380 +1 108.8197587 +1 2 1 6
C 1.83327800 +1 110.8216115 +1 89.6029457 +1 3 1 2
C 1.83303523 +1 108.3708508 +1 108.8157689 +1 3 1 8
H 1.09756358 +1 109.5610837 +1 -63.9731167 +1 6 2 1
H 1.10166835 +1 109.2680331 +1 64.5194721 +1 7 2 1
H 1.09704553 +1 113.3607740 +1 -119.3344598 +1 7 2 11
H 1.09460441 +1 110.9293642 +1 174.7542852 +1 8 3 1
H 1.09845151 +1 113.2748978 +1 -121.6194803 +1 8 3 13
H 1.09490865 +1 110.9249465 +1 -176.7989388 +1 9 3 1
H 1.09839137 +1 113.2593267 +1 119.3636046 +1 6 2 10
H 1.09694646 +1 113.3622272 +1 122.1416557 +1 9 3 15
H 1.09461168 +1 110.8824173 +1 121.7040788 +1 6 2 16
H 1.09492615 +1 110.9392090 +1 -122.1271975 +1 7 2 12
H 1.09727560 +1 109.4839361 +1 -119.4342862 +1 8 3 14
H 1.10163022 +1 109.2597724 +1 119.3242812 +1 9 3 17