Table 2. Energies and Thermodynamic Functions of the Chemical Speciesa.
| molecule | M06-2X/AVTZ |
CCSD(T)/AVTZ |
||||
|---|---|---|---|---|---|---|
| E (Eh) | ZPE (Eh) | ΔG0 (Eh) | S0 (cal K–1 mol–1) | E (Eh) | T1 | |
| 2M2P | –309.836 | 0.147 | –309.72 | 91.0 | –309.3495 | 0.012 |
| O3 | –225.406 | 0.008 | –225.42 | 58.0 | –225.1499 | 0.024 |
| primary ozonide | –535.352 | 0.161 | –535.23 | 100.8 | –534.5929 | 0.015 |
| TS1 | –535.311 | 0.158 | –535.19 | 100.3 | –534.5638 | 0.017 |
| Criegee intermediate | –342.218 | 0.069 | –342.18 | 80.3 | –341.7469 | 0.034 |
| propanal | –193.127 | 0.085 | –193.07 | 70.8 | –192.8398 | 0.013 |
| TS2 | –535.317 | 0.159 | –535.20 | 99.8 | –534.5685 | 0.016 |
| intermediate I0 | –535.371 | 0.158 | –535.25 | 112.7 | –534.6111 | 0.014 |
| secondary ozonide | –535.443 | 0.163 | –535.32 | 101.9 | –534.6772 | 0.013 |
| TS3 | –535.357 | 0.157 | –535.24 | 104.4 | –534.5929 | 0.015 |
| methylglyoxal | –267.144 | 0.066 | –267.11 | 74.5 | –266.7607 | 0.015 |
| ethylformate | –268.376 | 0.091 | –268.31 | 74.7 | –267.9920 | 0.014 |
a
Data were computed at the M06-2X/AVTZ level of theory, except for the values in the second last column, which correspond to a single-point UCCSD(T)/AVTZ calculation at the M06-2X-optimized geometry. ZPE is the vibrational zero-point energy. The T1 diagnostics are reported in the last column.