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Table C.1
Calculated activation energies of the O + H2CO reaction.
| O + H2CO | PRCa | TS1b | TS2c | ||
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| M06-2X/cc-pVTZ | Energy (hartree with ZPEd) | −189.533748 | −189.535471 | −189.533492 | −189.522298 |
| kJ/mol(with ZPE) | 0 | −4.5 | +0.7 | +30.0 | |
| ZPE (kJ/mol) | 71.214 | 73.235 | 60.578 | 74.147 | |
| Imaginary frequency | – | – | 560i | 570i | |
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| MP2/cc-pVTZ | Energy (hartree with ZPE) | −189.248868 | −189.247962 | −189.233923 | −189.213331 |
| kJ/mol(with ZPE) | 0 | +2.4 | +39.3 | +93.3 | |
| ZPE (kJ/mol) | 70.449 | 71.788 | 60.033 | 76.216 | |
| Imaginary frequency | – | – | 2455i | 1012i | |
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| CCSD(T)/cc-pVTZ | Energy (hartree with ZPE) | −189.307805 | – | −189.295737 | −189.289862 |
| kJ/mol(with ZPE at MP2) | 0 | – | +21.3 | +52.9 | |
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