Open Access
Table 1
All Gaussian16 functionals (methods) and basis sets we considered when we searched for the closest representation of the JANAF-NIST experimental values.
| GGA Functionals | |
|---|---|
| B97D3 | (Grimme et al. 2011) |
| TPSSTPS | (Tao et al. 2003) |
| Hybrid Functionals | |
| B3LYP | (Becke 1993b) |
| B2PLYPD3 | (Goerigk & Grimme 2011) |
| BMK | (Boese & Martin 2004) |
| PBE1PBE | (Adamo & Barone 1999) |
| LC-wPBE | (Vydrov & Scuseria 2006) |
| CAM-B3LYP | (Yanai et al. 2004) |
| APFD | (Austin et al. 2012) |
| M11 | (Peverati & Truhlar 2011) |
| MN12SX | (Peverati & Truhlar 2012) |
| HSEH1PBE | (Heyd et al. 2003) |
| X3LYP | (Xu & Goddard 2004) |
| M06 | (Zhao & Truhlar 2008) |
| CBS extrapolations | |
| CBS-4M | (Montgomery et al. 2000) |
| CBS-QB3 | (Montgomery et al. 2000) |
| ROCBS-QB3 | (Wood et al. 2006) |
| basis sets | |
| def2svp | (Weigend 2006) |
| Def2TZVP | (Weigend 2006) |
| def2svpp | (Weigend 2006) |
| Def2TZVPP | (Weigend 2006) |
| cc-pVDZ | (Wilson et al. 1996) |
| cc-pVTZ | (Wilson et al. 1996) |
| AUG-cc-pVDZ | (Wilson et al. 1996) |
| AUG-cc-pVTZ | (Wilson et al. 1996) |
| 6-311+G* | (Curtiss et al. 1995) |
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