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27144486777
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note
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x, chain along [0 0 1). This particular type of disorder for the OH hydrogen atoms could not be completely resolved in the space group Cc.
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27144461527
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1 symmetry) [RI-MP2 + E(vib0) energies (Hartree)]: la, -541.5862513; 1b-α, -792.6252565; 1c-α, -2579.1622626
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1 symmetry) [RI-MP2 + E(vib0) energies (Hartree)]: la, -541.5862513; 1b-α, -792.6252565; 1c-α, -2579.1622626.
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Strain, M.C.15
Farkas, O.16
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Peng, C.Y.47
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Chen, W.53
Wong, M.W.54
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Head-Gordon, M.56
Replogle, E.S.57
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