PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Pt(II)2Br6(2-) (ETABPT)
7790 Pt(II)2Br6(2-) (ETABPT)
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ΔHf: -131.5 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.
CHARGE=-2 UHF PM7
Pt(II)2Br6(2-) (ETABPT)
H=-131.5 HR=PW91D
Pt 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Pt 3.61982044 +1 0.0000000 +0 0.0000000 +0 1 0 0
Br 2.44653843 +1 42.2926078 +1 0.0000000 +0 1 2 0
Br 2.44651604 +1 42.2870678 +1 -179.6323950 +1 2 1 3
Br 2.45484363 +1 134.3038450 +1 179.9973103 +1 2 1 4
Br 2.45376763 +1 134.4503493 +1 179.6231027 +1 2 1 5
Br 2.45477948 +1 134.3012020 +1 179.9946941 +1 1 2 3
Br 2.45377002 +1 134.4647082 +1 179.6272370 +1 1 2 7