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