| Ead-H2 (eV) | dH-H (Å) | dCa-G (Å) | dC-C (Å) |
H2/1Ca/B/G | −0.20891 | 0.7811 | 2.2476 | 4.4952 |
2H2/2Ca/B/G | −0.26127 | 0.78705 | 2.1495 | 4.4699 |
3H2/3Ca/B/G | −0.25889 | 0.78564 | 2.1955 | 4.4988 |