Open Access
Table 2
Candidate combinations for functional and basis sets with a zero-point binding energy deviation ∣Ebind, JANAF – Ebind,DFT∣ < 4 kJ mol−1 sorted by deviation in the vibrational constant.
| Rank | Functional | Basis set | Deviation from Janaf-Nist (kJ mol−1) | Vibrational frequency deviation (VFD) | Rotational constant deviation (RCD) | Core computational time (s) |
|---|---|---|---|---|---|---|
| 1 | B3LYP | cc-pVTZ | 0.22 | 0.096 | 0.029 | 1251.6 |
| 2 | B3LYP | AUG-cc-pVDZ | 1.12 | 0.1 | 0.025 | 1229.6 |
| 3 | B3LYP | Def2TZVPP | 3.11 | 0.101 | 0.03 | 978.8 |
| 4 | X3LYP | cc-pVDZ | 0.47 | 0.12 | 0.042 | 1683.9 |
| 5 | APFD | cc-pVTZ | 3.18 | 0.136 | 0.05 | 1842.8 |
| 6 | APFD | AUG-cc-pVDZ | 2.79 | 0.138 | 0.047 | 1462.7 |
| 7 | M06 | Def2TZVP | 2.75 | 0.141 | 0.045 | 748.2 |
| 8 | PBE1PBE | cc-pVDZ | 2.99 | 0.156 | 0.063 | 1097.7 |
| 9 | M11 | 6-311+G* | 1.59 | 0.157 | 0.087 | 837 |
| 10 | M11 | AUG-cc-pVTZ | 2.14 | 0.159 | 0.079 | 6287.7 |
| 11 | M11 | cc-pVTZ | 2.4 | 0.16 | 0.084 | 3416.2 |
| 12 | M11 | AUG-cc-pVDZ | 3.88 | 0.163 | 0.086 | 2879.9 |
| 13 | M11 | Def2TZVP | 1.64 | 0.171 | 0.088 | 841.9 |
| 14 | B3LYP | def2svp | 1.04 | 0.19 | 0.06 | 440.1 |
| 15 | LC-wPBE | Def2TZVP | 2.81 | 0.194 | 0.086 | 765.3 |
| 16 | APFD | def2svp | 3.36 | 0.228 | 0.079 | 440.2 |
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