Table 1
Stationary points along gas-phase reaction path from HNCO to NH2CHO.
| Method(***) | CCSD(T)(*) /B1 | CCSD(T)(*) /B2 | CCSD(T)(**) /B1 | CCSD(T)(**) /B2 | MPWB1K/B1 | M06-2X/B1 |
|---|---|---|---|---|---|---|
| HNCO(1A′) + 2 H(2S) | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 |
| TS1 (2A′) + H (2S) | 9.4 | 9.4 | 8.0 | 7.9 | 9.3 | 9.9 |
| NH2CO(2A′) + H(2S) | –25.9 | –26.0 | –26.7 | –26.9 | –27.1 | –25.1 |
| TS3 (2A′) + H (2S) | 16.5 | 16.6 | 14.8 | 14.9 | 15.7 | 15.8 |
| HNCHO(2A′) + H(2S) | –6.9 | –6.2 | –6.4 | –5.8 | –6.3 | –5.9 |
| NH2CHO(1A′) | –117.7 | –118.3 | –118.4 | –119.1 | –117.9 | –116.9 |
Notes. (*)Calculated from the geometries optimized at the CCSD/aug-cc-pVTZ level. (**)Calculated from the geometries optimized at the MP2/aug- cc-pVTZ level. Basis: B1 = aug-cc-pVTZ; B2 = aug-cc-pVQZ. (***)Energy differences along the reaction paths include zero-point vibrational energies in kcal/mol.
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