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dft_diff.json
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dft_diff.json
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[[["[O][CH]C(O)C(O)[Rh]", "OC([Rh])C(O)C([Rh])O[Rh]"], ["OCC(O)C(O[Rh])C([Rh])O[Rh]", "[O][CH]C(O)C(O)C(O)[Rh]"], ["OCC(O)C([CH]O[Rh])O[Rh]", "[O][CH]C(O[Rh])C(O)CO"], ["[O][CH]C(O)C(CO)O[Rh]", "[O]C([Rh])C(O)C(CO)O[Rh]"], ["[CH]O", "O[CH][Rh]"], ["[O][CH]C(O)C([Rh])[Rh]", "OC(C([Rh])[Rh])C([Rh])O[Rh]"], ["O[C]([Rh])C(O)C1O[Rh]1", "OC(C1O[Rh]1)C(O)([Rh])[Rh]"], ["[O][CH]C1[Rh]C1O", "OC1[Rh]C1C1O[Rh]1"], ["OC1[Rh]C1(O)C([Rh])O[Rh]", "[O]C1[Rh]C1(O)C(O)[Rh]"], ["OC1C(O[Rh])C1O[Rh]", "OC([Rh])C(O[Rh])C([Rh])O[Rh]"], ["[O][CH]C(O)C1O[Rh]1", "OC(C1O[Rh]1)C1O[Rh]1"], ["OC(C([Rh])C[Rh])C1O[Rh]1", "OC(C([Rh])C[Rh])C1O[Rh]1"], ["OC(C([Rh])O[Rh])C(O)([Rh])C[Rh]", "[O][CH]C(O)C(O)([Rh])C[Rh]"], ["OC(C[Rh])C([Rh])C([Rh])O[Rh]", "OC(C[Rh])C([Rh])C([Rh])O[Rh]"], ["OC([Rh])C([Rh])C(O)C1O[Rh]1", "OC1[Rh]C1C(O)C([Rh])O[Rh]"], ["OC1[Rh]C1(O)C(O)C([Rh])O[Rh]", "OC1[Rh]C1(O)C(O)C1O[Rh]1"], ["[O]C1[Rh]C1(O)C(O)C(O)[Rh]", "[O]C1[Rh]C1(O)C(O)C(O)[Rh]"], ["[O][CH]C(O)C(O[Rh])C(O)[Rh]", "[O][CH]C(O)C(O[Rh])C(O)[Rh]"], ["OC([Rh])([Rh])C1O[Rh]1", "OC([Rh])([Rh])C1O[Rh]1"], ["[O]C([Rh])C([Rh])[Rh]", "[Rh]C([Rh])C1O[Rh]1"], ["[Rh]OC([Rh])C1O[Rh]1", "[Rh]OC([Rh])C1O[Rh]1"], ["[O][C]1[Rh]C1O", "OC1[Rh]C1([Rh])O[Rh]"], ["OCC([Rh])([Rh])C(O)C([Rh])O[Rh]", "OC[C]([Rh])C(O)C([Rh])O[Rh]"], ["OCC1[Rh]C1C1O[Rh]1", "OCC1C2C(O[Rh])[Rh]12"], ["OCC1(O)C2C(O[Rh])[Rh]21", "OCC1(O)[Rh]C1C([Rh])O[Rh]"], ["[O]C([Rh])C1O[Rh]C1(O)CO", "OCC(O)([Rh])C([CH]O[Rh])O[Rh]"], ["OC(C1O[Rh]1)C(O)([Rh])CO[Rh]", "OC(C([Rh])O[Rh])C(O)([Rh])CO[Rh]"], ["OCC(O)[CH]O[Rh]", "OCC(O)C1O[Rh]1"], ["[O]C(CO)C(O)[Rh]", "OCC(O[Rh])C(O)[Rh]"], ["OCC(O[Rh])C([Rh])C([Rh])O[Rh]", "OCC(O[Rh])C([Rh])C1O[Rh]1"], ["[O][C]([Rh])C(O)([Rh])C(O)CO", "[O]C1([Rh])[Rh]C1(O)C(O)CO"], ["OCC(O)C([Rh])(O[Rh])C1O[Rh]1", "OCC(O)C([Rh])(O[Rh])C1O[Rh]1"], ["[O]C1[Rh]C1(O)C(CO)O[Rh]", "OCC(O[Rh])C(O)([Rh])C1O[Rh]1"], ["OCC1O[Rh]C([Rh])C1O", "OCC(O[Rh])C(O)C([Rh])[Rh]"], ["[O][C]([Rh])C(O[Rh])C(O)CO", "[O][C]([Rh])C(O[Rh])C(O)CO"], ["OCC(O[Rh])C([CH]O[Rh])O[Rh]", "OCC(O[Rh])C([CH]O[Rh])O[Rh]"], ["OC(C[Rh])C1O[Rh]1", "OC([CH]O[Rh])C[Rh]"], ["OCC([Rh])C1O[Rh]1", "OCC1C2O[Rh]12"], ["OCC(O)([Rh])C1O[Rh]1", "OCC(O)([Rh])C([Rh])O[Rh]"], ["[Rh]OC([Rh])C1C[Rh]1", "[Rh]OC([Rh])C1C[Rh]1"], ["OC1(C[Rh])C2O[Rh]21", "OC1(C[Rh])[Rh]C1O[Rh]"], ["OC(C[Rh])C([Rh])[Rh]", "OC([CH][Rh])C[Rh]"], ["OC(C[Rh])C1([Rh])O[Rh]1", "OC1C[Rh]C1([Rh])O[Rh]"], ["[O][CH]C([O])C[Rh]", "[O][CH]C(C[Rh])O[Rh]"], ["OCC([Rh])([Rh])C1O[Rh]1", "OCC([Rh])([Rh])C1O[Rh]1"], ["OCC1[Rh]C12O[Rh]2", "[O]C1([Rh])[Rh]C1CO"], ["OCC1(O)[Rh]2OC21[Rh]", "OCC1(O)[Rh]C1([Rh])O[Rh]"], ["[O]C1[Rh]C1(O)CO[Rh]", "OC1(CO[Rh])[Rh]C1O[Rh]"], ["OC(CO[Rh])C([Rh])[Rh]", "OC([CH][Rh])CO[Rh]"], ["[O]C1([Rh])[Rh]OCC1O", "OC(CO[Rh])C1([Rh])O[Rh]1"], ["[Rh]O[CH]C(CO[Rh])O[Rh]", "[Rh]OCC(O[Rh])C([Rh])O[Rh]"], ["OC1CO[Rh]C1", "OC(C[Rh])CO[Rh]"], ["OCC([Rh])([Rh])CO", "OC[C]([Rh])CO"], ["OC1(C[Rh])O[Rh]1", "O[C](C[Rh])O[Rh]"], ["[OH]", "O[Rh]"], ["[O][C](O)[CH][Rh]", "OC1(C([Rh])[Rh])O[Rh]1"], ["OC1([Rh])C[Rh]1", "OC1([Rh])C[Rh]1"], ["[O]C1(C[Rh])O[Rh]1", "[Rh]CC1(O[Rh])O[Rh]1"], ["[Rh]CC[Rh]", "C1C[Rh]1"], ["OC1([Rh])CC1", "OC([Rh])([Rh])CC[Rh]"], ["C1CC12O[Rh]2", "[Rh]CCC([Rh])([Rh])O[Rh]"], ["[Rh]CCC1(O[Rh])O[Rh]1", "[O][C](CC[Rh])O[Rh]"], ["[O][C][O]", "[O][C][O]"], ["CC1[Rh]2OC12[Rh]", "CC1[Rh]C12O[Rh]2"], ["C[CH][C]([O])O[Rh]", "CC([Rh])C1(O[Rh])O[Rh]1"]], [0.4285262780904304, -0.4269905285909772, -0.14230438321828842, 0.18402632797369733, 0.021755481167929247, 0.24867276306031272, 0.05969539750367403, 0.7195886566478293, -0.04182339191902429, 0.9599826114135794, 0.10047221844433807, -0.11934442524216138, -0.7075140741944779, -0.19331067136954516, 0.025534980348311365, -0.23000200104434043, -0.07005830752314068, 0.034094039467163384, -0.03548341817804612, 0.47895734108169563, 0.09880930537474342, 0.6119006790977437, -0.5662007613282185, 0.13405279821017757, 0.06212452094769105, 0.05257954148692079, -0.10760068483068608, 0.675167757231975, 0.5149050629115663, -0.17538403903017752, -0.11429333838168532, 0.09647214764845558, -0.08800801986944862, 0.42912302078912035, -0.22098860153346322, -0.011762142443330958, -0.2510388947557658, -0.12856812422978692, 0.19012003982788883, -0.1987202826421708, -0.06567605125019327, -0.3864637311780825, -0.028614508861210197, 0.03240253357216716, -0.04637810084386729, 0.1798726287088357, 0.5122330446902197, -0.38242843124317005, -0.4442213127622381, 0.2073614441906102, 0.12580588037963025, 0.2082015320775099, -0.5668364923913032, 0.016217317170230672, -0.32669282544520684, 1.0459719378850423, -0.09383315785089508, 0.4286177364119794, 0.018653916369657964, 0.8671402788895648, 1.2687443106260616, -0.2290394518931862, -0.020240566169377416, 0.30338276003021747, 0.7672539024497382]]