Table 4
Electronic energies, Eel, calculated at the RCCSD(T)-F12/VQZ-F12 level, zero-point energies (ZPEs), and the sum of both for the stationary points involved in the C + NH3 reaction in the triplet state.
| Name | System | Eel | ZPE | Eel + ZPE |
|---|---|---|---|---|
| R2 | C(3P)+NH3(1A′) | 0.0 | 21.599 | 0.0 |
| R1 | N(4S)+CH3 |
−9.153 | 18.718 | −12.033 |
| I4 | C-NH3 | −26.884 | 24.580 | −23.902 |
| I3 | HC-NH2 | −68.771 | 23.487 | −66.882 |
| I2 | H2C-NH | −71.036 | 22.392 | −70.235 |
| I1 | H3C-N | −84.210 | 23.353 | −82.455 |
| P4 | H + H2NC | −14.745 | 16.664 | −19.680 |
| P3 | H + cis-HCNH | −31.780 | 15.651 | −37.727 |
| P2 | H + trans-HCNH | −36.775 | 16.244 | −42.129 |
| P1 | H + H2CN | −44.274 | 15.780 | −50.092 |
| TSI3I4 | CHNH2 | −1.750 | 20.420 | −2.929 |
| TSI2I3 | HCHNH | −26.836 | 20.007 | −28.427 |
| TSI1I2 | H2CHN | −37.337 | 19.825 | −39.111 |
| TSI4P4 | CNH2-H | 1.547 | 19.306 | −0.745 |
| TSI1P1 | H-H2CN | −41.726 | 17.062 | −46.262 |
Notes. Energies are relative to C + NH3 (R2). All values are in units of kcal mol−1. The calculation of Eel for N + CH3 (R1) was done independently for each subsystem, and their energies were added. The imaginary frequencies at the saddle points TSI3I4, TSI2I3, TSI1I2, TSI4P4, and TSI1P1 are 4.837, 5.719, 5.578, 5.154, and 2.283 kcal mol−1, respectively.
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