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Performance of vdW-corrected PBE0 density functionals against CCSD(T) in predicting the effect of ammonium methylation on ammonium’s dimerization energies with small molecules. All energies are in kT (T=298 K).
| Molecule | CCSD(T) | PBE0+MBD | PBE0+vdW |
|---|---|---|---|
| H2O | 3.5 | 4.1 | 4.1 |
| HCOO− | 6.9 | 6.4 | 6.5 |
| C6H6 | 1.7 | 1.4 | 1.4 |
