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Parameters
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Allantoin (1) [19]
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Batesiin (2)
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|---|
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B3LYP/6-311G++(d,p)
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B3LYP/6-31G(d)
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B3LYP/6-311G++(d,p)
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|---|
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SCF energy (a.u.)
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− 600.96805371
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− 976.275521823
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− 976. 58,639,012
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Zero point vibrational energy (kcal mol−1)
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77.961
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117.242
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116.472
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Rotational constants (GHz)
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1.876
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0.713
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0.721
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0.876
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0.262
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0.257
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0.754
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0.261
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0.254
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Rotational temperatures (Kelvin)
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0.090
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0.034
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0.035
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0.042
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0.013
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0.012
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0.036
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0.013
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0.012
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Total energy (thermal) (kcal mol−1)
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84.462
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127.176
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126.495
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Molar heat capacity at constant volume, cv (cal mol−1 K−1)
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37.756
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58.872
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59.237
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Molar heat capacity at constant pressure, cp (cal mol−1 K−1)
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39.744
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60.86
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61.225
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Total entropy, S (cal mol−1 K−1)
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100.186
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129.784
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130.265
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Total enthalpy, H (kcal mol−1)
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85.055
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127.769
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127.088
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Frontier MO energies (eV)
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ELUMO
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− 1.196
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− 0.647
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− 1.440
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EHOMO
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− 7.456
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− 7.149
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− 7.649
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ELUMO–EHOMO
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6.260
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6.502
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6.209
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Global reactivity descriptors
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Ionization potential, IP (eV)
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7.456
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7.149
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7.649
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Electron affinity, EA (eV)
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1.196
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0.647
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1.440
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Electronegativity, χ
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4.326
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3.898
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4.544
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Chemical potential, μ
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− 4.326
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− 3.898
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− 4.544
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Hardness, η
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3.130
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3.251
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3.104
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Softness, S
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0.160
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0.154
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0.161
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- The values are calculated in gas phase (at 298.15 K)
