Open Access
Table 2
Summary of the quantum chemistry methods and references.
| Basis sets | aug-cc-pVXZ (X=T,Q) | Dunning (1989), Dunning et al. (2001) |
|---|---|---|
| Complete basis set (CBS) extrapolation | Helgaker et al. (1997) | |
| Gaussian16 | Møller-Plesset second order (MP2) | Møller & Plesset (1934), Frisch et al. (1990a,b) |
| CAM-B3LYP | Becke (1993), Yanai et al. (2004) | |
| Grimme’s dispersion (D3) | Grimme et al. (2010) | |
| Electron-propagator theory (EPT), P3+ | Migdal & Moszkowski (1968), Ortiz (2005) | |
| PSI4 | Coupled cluster (CCSD(T)) | Raghavachari et al. (1989) |
| MOLPRO | Explicitly correlated density fitted CCSD(T) (DF-|CCSD(T)-F12) | Gyõrffy & Werner (2018) |
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