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Gaussian Job Archive for C39H42N6O4Zn2 10003463
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
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InChI=1S/C32H28N6.2C3H7O.CO2.2Zn/c1-5-13-29-25(9-1)21-33-17-18-34-23-27-11-3-7-15-31(27)38-32-16-8-4-12-28(32)24-36-20-19-35-22-26-10-2-6-14-30(26)37-29;2*1-3(2)4;2-1-3;;/h1-16,21-24H,17-20H2;2*3H,1-2H3;;;/q-6;2*-1;;+3;+5freq=NoRamanopt=calcfcFreqRwB97XD/6-31G(d)GenChkSCRF=CheckGuess=TCheckGeom=AllCheck#NC39H42N6O4Zn2[Zn]12(N3[CH]c4ccccc4N1c1ccccc1[CH]N2CCN1[Zn]2N(c4c([CH]1)cccc4)c1ccccc1[CH]N2CC3)(OC(C)C)OC(C)C.C(=O)=OInChIKey=YJZYQORUVABYOK-UHFFFAOYSA-Nscrf=(cpcm,solvent=benzene)Organic Chemistry
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