Tests on solvation energies, PCM in G03 and G09 and SMD
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Several tests have been performed on the behaviour of the different Continuum models available on Gaussian software. Results obtained in Gaussian 03 (PCM) and Gaussian 09 (PCM, CPCM and SMD) are compared in front of some experimental data. All species have been optimized considering the solvent effects with the corresponding Continuum model and at b3lyp/6-31g**.
| UA0 | UA0 | UFF | UFF | UFF | SMD | |||
| IEFPCM | IEFPCM | IEFPCM | IEFPCM | CPCM | SMD(PCM) | |||
| value of | g03 | g03 | g09 | g09 | g09 | g09 | ||
| solute | solvent | reference | With NE | Without NE | With NE | Without NE | Without NE | With NE |
| NH4+ | water | -84.9 | -75.2 | -77.6 | -69.3 | -72.4 | -72.5 | -82.3 |
| NH4+ | methanol | -85.6 | -75.1 | -76.1 | -69.4 | -71.1 | -71.1 | -82.5 |
| NH4+ | acetonitrile | -89.3 | -73.6 | -76.5 | -67.8 | -71.3 | -71.3 | -82.5 |
| NH4+ | DMSO | -93.9 | -74.7 | -76.9 | -69.0 | -71.8 | -71.8 | -82.6 |
| PhOH2+ | water | -78.1 | -53.4 | -60.5 | -48.2 | -56.5 | -56.6 | -64.4 |
| CH3OH | water | -5.1 | -0.2 | -4.3 | 1.1 | -3.1 | -3.1 | -4.2 |
| CH3OH | chloroform | -3.3 | -0.1 | -3.0 | 0.8 | -2.2 | -2.4 | -2.7 |
| CH3OH | hexane | -3.1 | - | - | - | -1.1 | -1.4 | -1.4 |
| C6H12 | water | 1.2 | 8.5 | -0.5 | 8.6 | -0.3 | -0.3 | 1.1 |
| H2O | water | -6.3 | -5.2 | -8.1 | -1.7 | -4.4 | -4.4 | -8.0 |
| PhO- | DMSO | -54.2 and -56.7 | -54.8 | -59.9 | -50.4 | -56.2 | -56.3 | -55.5 |
| PhO- | methanol | -69.3 | -56.3 | -59.3 | -52.1 | -55.6 | -55.7 | -63.1 |
| PhO- | water | -68.6 | -54.5 | -60.7 | -49.9 | -56.8 | -56.8 | -62.3 |
| F- | water | -103.2 | -94.8 | -97.1 | -86.2 | -88.5 | -88.5 | -92.8 |
| F- | DMSO | -82.6 | -94.9 | -96.9 | -86.4 | -88.5 | -88.5 | -93.4 |
NE= NON-electrostatic components of the solvation energy.