|
|
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
|
|
|