| Thermodynamic Parameter | Fluoxetine | Patent 1 | Patent 2 | Patent 3 | Patent 4 | Patent 5 | ||||||
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| HF | DFT | HF | DFT | HF | DFT | HF | DFT | HF | DFT | HF | DFT |
| Zero-Point Vibrational Energy (Kcal mole−1) | 217.78 | 202.77 | 198.47 | 184.63 | 255.59 | 238.74 | 232.84 | 216.89 | 180.01 | 167.59 | 227.68 | 212.55 |
| Thermal Correction to Energy (Kcal/mole−1) | 230.67 | 216.51 | 209.90 | 197.70 | 268.83 | 252.73 | 245.99 | 230.83 | 190.63 | 178.97 | 239.61 | 225.26 |
| Thermal Correction to Enthalpy (Kcal/mole−1) | 231.28 | 217.12 | 210.49 | 198.32 | 269.44 | 253.34 | 246.60 | 231.45 | 191.25 | 179.58 | 240.22 | 225.87 |
| Thermal Correction to Gibbs Free Energy (Kcal/mole−1) | 183.28 | 167.58 | 165.69 | 212.17 | 220.39 | 203.03 | 197.53 | 180.83 | 149.29 | 135.76 | 195.03 | 179.08 |
| CV (Cal/mole-Kelvin) |
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| Total | 73.11 | 79.23 | 66.66 | 74.98 | 74.63 | 80.67 | 73.14 | 79.02 | 60.54 | 65.63 | 68.43 | 74.20 |
| Translation | 2.981 | 2.981 | 2.981 | 2.981 | 2.981 | 2.981 | 2.981 | 2.981 | 2.981 | 2.981 | 2.981 | 2.981 |
| Rotational | 2.981 | 2.981 | 2.981 | 2.981 | 2.981 | 2.981 | 2.981 | 2.981 | 2.981 | 2.981 | 2.981 | 2.981 |
| Vibrational | 69.14 | 73.27 | 60.70 | 69.03 | 68.66 | 74.70 | 67.17 | 73.05 | 54.58 | 59.67 | 62.47 | 68.24 |
| S (Entropy) (Cal/mole-Kelvin) |
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| Total | 154.83 | 159.79 | 150.27 | 157.75 | 158.20 | 162.31 | 158.28 | 163.30 | 135.32 | 141.36 | 145.76 | 150.49 |
| Translation | 43.28 | 43.27 | 42.95 | 43.14 | 43.03 | 43.03 | 43.09 | 43.09 | 42.97 | 42.97 | 42.90 | 42.90 |
| Rotational | 35.40 | 35.44 | 35.01 | 35.16 | 35.29 | 35.35 | 35.31 | 35.34 | 34.82 | 34.85 | 34.37 | 34.55 |
| Vibrational | 76.15 | 81.07 | 72.32 | 79.45 | 79.87 | 83.93 | 79.88 | 84.34 | 57.53 | 63.54 | 68.49 | 73.48 |
| EHomo (eV) | −9.215 | −5.754 | −8.822 | −5.945 | −8.716 | −5.699 | −8.790 | −5.723 | −9.061 | −5.989 | −9.176 | −5.582 |
| ELumo (eV) | 3.107 | −0.777 | 2.598 | −1.024 | 3.573 | −0.295 | 3.175 | −0.859 | 3.110 | −0.643 | 3.326 | −0.402 |
| Eg=ELumo − EHomo (eV) | 12.321 | 4.977 | 11.419 | 4.920 | 12.289 | 5.403 | 11.965 | 4.864 | 12.171 | 5.3466 | 12.502 | 5.1804 |
| Ionization Potential (E = −EHOMO) | −3.107 | 0.777 | 8.822 | 5.945 | 8.716 | 5.699 | 8.790 | 5.723 | 9.061 | 5.989 | 9.176 | 5.582 |
| Electron Affinity (EA = −ELUMO) | 9.215 | 5.754 | −2.598 | 1.024 | −3.573 | 0.295 | −3.175 | 0.859 | −3.110 | 0.643 | −3.326 | 0.402 |
| Dipole Moment (Debye) | 6.121 | 5.869 | 5.880 | 6.320 | 3.394 | 3.094 | 3.047 | 2.983 | 4.438 | 4.152 | 5.445 | 4.787 |