Table 2
Energy of all NH2CHCO conformers and isomers.
| Energy(a) [cm−1] | Energy(a) [eV] | |||||
|---|---|---|---|---|---|---|
| B3LYP | MP2 | CCSD(T)-F12 | B3LYP | MP2 | CCSD(T)-F12 | |
| Isomers | 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 | −20 726.1 | 129305.2 | 54003.2 | −2.567 | 16.032 | 6.695 |
| 2 | −20513.4 | 129992.2 | 54338.0 | −2.543 | 16.117 | 6.737 |
| 3(b) | −19 506.0 | 13 2883.9 | 57081.3 | −2.418 | 16.475 | 7.077 |
| 4 | 2241.8 | −12709.6 | 64607.9 | 0.278 | −1.576 | 8.010 |
| 5 | 1521.5 | −15421.1 | 22066.0 | 0.189 | −1.912 | 2.736 |
| 6 | 1610.0(c) | 8336.7(d) | 22944.2(e) | 0.200(c) | 1.034(d) | 2.845(e) |
| 7 | 802.3(c) | −14423.3(d) | 51 829.9(e) | 0.099(c) | −1.788(d) | 6.426(e) |
| 8(f) | 2069.6(c) | −13 163.2(d) | 2042.9(e) | 0.257(c) | −1.632(d) | 0.253(e) |
| 9 | 581.0 | −14524.0 | 450.8 | 0.072 | −1.801 | 0.056 |
| 10 | 0.0 | 0.0 | 0.0 | 0.000 | 0.000 | 0.000 |
| 11 | 1471.5(c) | 8276.0(d) | 22782.5(e) | 0.182(c) | 1.026(d) | 2.825(e) |
| 12 | 2737.6 | 8034.2 | 73 671.8 | 0.339 | 0.996 | 9.134 |
| 13 | −5574.9 | 147 548.4 | 69 044.8 | −0.691 | 18.293 | 8.560 |
| 14 | 17097.2 | 2722.2 | 34490.7 | 2.120 | 0.338 | 4.276 |
| 15 | −19040.0 | 13 3322.8 | 56775.8 | −2.361 | 16.530 | 7.039 |
Notes. (a)The energies are normalised to that of the lowest energy isomer, namely isomer 10. (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. (f)Transition state connecting 7 and 9 HNCHCHO conformers. The difference in the significant digits existing between values in Hartree [a.u.] and eV is maintained to justify the Hartree-eV conversion factor (1 a.u. = 27.2114 eV). We note that the CO+NH3+C reaction lies approximately 1036, 1029, and 1066 eV above the 10-isomer, for the three respective levels of theory.
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