Table 1.
Zero Point Corrected Thermochemical Values (kJ/mol) Obtained at the B3LYP/6-311+G(3df,2pd)/SECP Level, Compared with Experiment
| quantity | calculation | experimenta | % relative error |
|---|---|---|---|
| IP(Be) | 879.5 | 899.4 | 2.2 |
| IP(Be+) | 1794.3 | 1757.1 | 2.1 |
| IP(Mg) | 745.6 | 737.7 | 1.1 |
| IP(Mg+) | 1492.0 | 1450.7 | 2.8 |
| IP(Ca) | 597.1 | 589.7 | 1.3 |
| IP(Ca+) | 1161.4 | 1145 | 1.4 |
| IP(Sr) | 555.6 | 549.5 | 1.1 |
| IP(Sr+) | 1079.8 | 1064.2 | 1.5 |
| IP(Ba) | 504.9 | 502.8 | 0.4 |
| IP(Ba+) | 974.1 | 965.1 | 0.9 |
| IP(H2O) | 1218.6 | 1216.8 | 0.1 |
| EA(OH) | 169.7 | 176.5 | 3.9 |
| D°0(Mg+–OH) | 299.9 | 318.4 ± 28.9b | 6.0 |
| D°0(Ca+–OH) | 454.7 | 435.1 ± 14.5c | 4.4 |
| D°0(Sr+–OH) | 431.1 | 440.9 ± 9.6c | 2.3 |
| D°0(Ba+–OH) | 464.8 | 530.6 ± 19.3b | 12.5 |
a
Unless otherwise noted, thermochemical data are taken from S. G. Lias, J. E. Bartmess, J. F. Liebman, J. L. Holmes, R. D. Levin, and W. G. Mallard, J. Phys. Chem. Ref. Data 1988, 17, Suppl. 1.
b
E. Murad, J. Chem. Phys. 1981, 75, 4080–4085.
c
E. Murad, J. Chem. Phys. 1983, 78, 6611–6613.