Table 1. Comparison of calculated bond lengths, frequencies, and binding energies of MgH, H2, Mg2 with experiments.
MgH H2 Mg2
Bond lengths / Å
1.749a
0.744a
3.917a
1.744b 0.744b 3.929b
1.731c 0.741c 3.820c
1.731d 0.738d 4.396d
1.730e 0.741e 3.890e
Frequencies / cm-1
1433.42a
4419.20a a
133.26a
1471.74b 4435.12b 50.41b
1551.61c 4472.73c 70.60c
1551.61d 4533.23d 28.28d
1495.20e 4401.21e 45.00e
Binding Energies / eV 1.43a 4.77a 0.18a
1.41b 4.65b 0.05b
1.32c 4.68c 0.06c
1.26d 4.37d 0.02d
1.31e 4.52e 0.05e
a. B3LYP-D3/6-311G(d, p); b. ωB97XD/6-311G(d, p); c. M062X/6-311G(d, p); d. MP2/6-311G(d, p); e. Experiments [31, 32] a. B3LYP-D3/6-311G(d, p); b. ωB97XD/6-311G(d, p); c. M062X/6-311G(d, p); d. MP2/6-311G(d, p); e. Experiments [31, 32] a. B3LYP-D3/6-311G(d, p); b. ωB97XD/6-311G(d, p); c. M062X/6-311G(d, p); d. MP2/6-311G(d, p); e. Experiments [31, 32] a. B3LYP-D3/6-311G(d, p); b. ωB97XD/6-311G(d, p); c. M062X/6-311G(d, p); d. MP2/6-311G(d, p); e. Experiments [31, 32]