HF B3lyp/a Mp2/a
Struct //B3lyp/a //mp2/a Mp4 ccsd expt
AuXe42+
Au -Xe
2.891e
2.850 2.871e 2.711 2.787e
2.714d
2.728(1)–2.750(1)e
AuHe42+ Au -He 1.980 1.957 1.971c
AuNe42+ Au -Ne 2.307 2.277 2.282c
AuAr42+ Au -Ar 2.531 2.431 2.7176b
AgHe42+ Ag -He 1.975 1.968 1.969c
AgNe42+ Ag -Ne 2.262 2.251 2.243c
AgAr42+ Aug-Ar 2.533 2.436 2.6817b
CuHe42+ Cu -He 1.772 1.772 1.769c
CuNe42+ Cu -Ne 2.048 2.046 2.032c
CuAr42+ Cu -Ar 2.351 2.310 2.5428b