Table 1
Energy of NH2CHCO conformers herein found in respect to the work of Krasnokutski (2021).
| Energy(a) [cm−1] | Energy(a) [eV] | |||||
|---|---|---|---|---|---|---|
| B3LYP | MP2 | CCSD(T)-F12 | B3LYP | MP2 | CCSD(T)-F12 | |
| Conformers | 6-311+G(d,p) | 6-311+G(d,p) | cc-pCVTZ-F12 | 6-311+G(d,p) | 6-311+G(d,p) | cc-pCVTZ-F12 |
| 1 | 0.0 | 0.0 | 0.0 | 0.000 | 0.000 | 0.000 |
| 2 | 212.7 | 687.1 | 334.8 | 0.026 | 0.085 | 0.042 |
| 3(b) | 1220.0 | 3578.7 | 3078.1 | 0.151 | 0.444 | 0.382 |
| 4 | 22967.8(c) | −142014.7(d) | 10604.8(e) | 2.848(c) | −17.607(d) | 1.315(e) |
Notes. (a)The energies are normalised to that of the lowest energy isomer 1. (b)Saddle point connecting 2 and 3 NH2CHCO conformers. (c,d,e)Values obtained employing UKS (spin-Unrestricted Kohn-Sham program) B3LYP/6-311+G(d,p), UPM2/6-311+G(d,p), and UCCSD(T)-F12/cc-pCVTZ level of theory, respectively. The difference in the significant digits existing between values in Hartree and eV is maintained to justify the Hartree-eV conversion factor (1 au = 27.2114 eV). We note that the CO+NH3+C reaction lies approximately 1038, 1013, and 1060 eV above the 1-conformer for the three respective levels of theory.
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