Compound

Method

a₀ (Å)

d (Pa–H) (Å)

d (Pa–Pa) (Å)

d (H–H) (Å)

α-PaH₃

PBE

4.135

2.288

4.093

2.047

PBE + U

4.149

2.305

4.123

2.061

Expt. ^{[1] [2]}

4.150

β-PaH₃

PBE

6.615

2.250

3.276

2.537

PBE + U

6.646

2.261

3.294

2.555

Expt. ^[2]

6.648