Table 1
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-pVTZ-F12 | 6-311+G(d,p) | 6-311+G(d,p) | cc-pVTZ-F12 | |
| 1 | 1996.7 | 2554.5 | 2898.1 | 0.248 | 0.317 | 0.359 | |
| 2 | 2229.9 | 2949.1 | 3173.7 | 0.276 | 0.366 | 0.393 | |
| 3(b) | 4221.8 | 5715.8 | 5509.8 | 0.523 | 0.709 | 0.683 | |
| 7 | 826.6 | 753.3 | 682.2 | 0.102 | 0.093 | 0.085 | |
| 8 | 1975.1 | 1867.8 | 1910.8 | 0.245 | 0.232 | 0.237 | |
| 9 | 555.0 | 593.8 | 426.5 | 0.069 | 0.074 | 0.053 | |
| 10 | 0.0 | 0.0 | 0.0 | 0.000 | 0.000 | 0.000 | |
| 13 | 17471.7 | 18208.3 | 18339.2 | 2.166 | 2.258 | 2.274 | |
| 15 | 5434.1 | 5462.8 | 5682.1 | 0.674 | 0.677 | 0.704 | |
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