Geometry Comparison
Cu2 (Copper dimer)
distance is atom 1 (Cu) to atom 2 (Cu)
Experimental bond length is 2.220 Å
original data displayed. press to display differences
differences displayed. press to display original data
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
PM6 |
2.264 |
| composite |
G2 |
2.152 |
Calculated bond length in Å
Methods with standard basis sets
|
|
3-21G |
3-21G* |
6-31G |
6-31G* |
6-31G** |
6-31+G** |
6-311G* |
6-311G** |
6-31G(2df,p) |
TZVP |
| hartree fock |
HF |
2.461 |
2.461 |
2.156 |
2.152 |
2.152 |
2.428 |
2.374 |
2.374 |
2.138 |
2.435 |
| density functional |
SVWN |
2.220 |
|
|
|
|
2.169 |
|
|
|
|
| BLYP |
2.281 |
2.281 |
2.024 |
2.017 |
2.017 |
2.265 |
|
|
2.010 |
|
| B3LYP |
2.303 |
2.303 |
2.029 |
2.023 |
2.023 |
2.272 |
2.220 |
2.219 |
2.017 |
2.274 |
| B3PW91 |
2.323 |
2.323 |
2.025 |
2.020 |
2.020 |
2.256 |
2.211 |
2.211 |
2.014 |
|
| mPW1PW91 |
2.333 |
2.333 |
2.028 |
|
|
2.259 |
|
|
|
|
| M06-2X |
|
|
|
2.076 |
|
|
|
|
|
|
| PBEPBE |
2.295 |
2.295 |
2.015 |
2.009 |
2.009 |
2.243 |
2.213 |
2.213 |
2.003 |
|
| HSEh1PBE |
|
|
|
2.022 |
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
|
2.058 |
2.029 |
2.029 |
2.251 |
2.227 |
2.227 |
2.016 |
2.299 |
| MP2FU |
|
|
2.053 |
2.017 |
2.017 |
2.228 |
2.219 |
2.219 |
1.984 |
|
| MP4 |
2.146 |
|
|
2.008 |
|
|
|
|
|
|
| B2PLYP |
|
|
|
2.023 |
|
2.263 |
|
|
|
|
| Configuration interaction |
CID |
|
|
2.096 |
2.074 |
|
|
2.277 |
2.277 |
|
|
| CISD |
2.726 |
2.726 |
|
2.068 |
|
|
2.273 |
2.273 |
|
|
| Quadratic configuration interaction |
QCISD |
|
|
|
|
|
|
2.246 |
2.246 |
|
|
| Coupled Cluster |
CCD |
|
|
|
|
|
2.291 |
2.277 |
2.277 |
2.049 |
|
| CCSD(T) |
|
|
|
|
|
|
2.267 |
2.262 |
|
|
Calculated bond length in Å
Methods with effective core potentials (select basis sets)
|
|
CEP-31G |
CEP-31G* |
CEP-121G |
CEP-121G* |
LANL2DZ |
SDD |
| hartree fock |
HF |
2.412 |
|
2.412 |
|
2.420 |
2.371 |
| density functional |
B3LYP |
2.266 |
|
2.266 |
|
2.259 |
2.245 |
| Moller Plesset perturbation |
MP2FC |
2.286 |
|
2.286 |
|
2.330 |
2.236 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
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