Geometry Comparison
Br2- (bromine diatomic anion)
distance is atom 1 (Br) to atom 2 (Br)
No experimental bond length available. Calculated bond lengths are shown.
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
AM1 |
2.315 |
| PM3 |
2.575 |
| PM6 |
2.607 |
| composite |
G2 |
2.901 |
| CBS-Q |
2.911 |
Calculated bond length in Å
Methods with standard basis sets
|
|
STO-3G |
3-21G |
3-21G* |
6-31G |
6-31G* |
6-31G** |
6-31+G** |
6-311G* |
6-311G** |
6-31G(2df,p) |
TZVP |
cc-pVDZ |
cc-pVTZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
| hartree fock |
HF |
2.770 |
2.951 |
2.851 |
2.930 |
2.901 |
2.901 |
2.908 |
2.936 |
2.936 |
2.889 |
2.929 |
2.927 |
2.916 |
2.936 |
2.911 |
| ROHF |
|
|
|
|
2.891 |
|
|
|
|
|
|
|
|
|
|
| density functional |
LSDA |
2.809 |
2.776 |
2.776 |
2.900 |
2.839 |
2.839 |
2.828 |
2.867 |
2.867 |
2.812 |
|
2.877 |
2.840 |
2.855 |
2.824 |
| SVWN |
|
2.930 |
|
|
2.839 |
|
2.828 |
|
|
|
|
|
|
|
|
| BLYP |
2.917 |
3.127 |
2.957 |
3.053 |
3.045 |
3.045 |
3.024 |
3.082 |
3.082 |
2.990 |
|
3.086 |
3.061 |
|
|
| B1B95 |
2.836 |
2.846 |
2.846 |
2.947 |
2.908 |
2.908 |
2.904 |
2.940 |
2.940 |
2.883 |
|
2.946 |
2.915 |
2.933 |
2.902 |
| B3LYP |
2.863 |
3.035 |
2.897 |
2.990 |
2.965 |
2.965 |
2.957 |
2.997 |
2.997 |
2.932 |
2.993 |
2.999 |
2.976 |
2.986 |
2.964 |
| B3LYPultrafine |
|
|
|
|
2.966 |
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
2.849 |
2.991 |
2.854 |
2.956 |
2.917 |
2.917 |
2.910 |
2.944 |
2.944 |
2.891 |
|
2.951 |
2.920 |
|
|
| mPW1PW91 |
2.831 |
2.970 |
2.835 |
2.940 |
2.896 |
2.896 |
2.891 |
2.924 |
2.924 |
2.874 |
|
2.929 |
2.900 |
|
|
| M06-2X |
|
|
|
|
2.866 |
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
2.881 |
3.031 |
2.881 |
2.988 |
2.953 |
2.953 |
2.940 |
2.981 |
2.981 |
2.919 |
|
2.990 |
2.956 |
|
|
| HSEh1PBE |
|
|
|
|
2.901 |
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
2.770 |
2.969 |
2.810 |
2.949 |
2.863 |
2.863 |
2.868 |
2.883 |
2.883 |
2.835 |
2.869 |
2.886 |
|
2.889 |
|
| MP2FU |
2.770 |
2.969 |
2.807 |
2.947 |
2.852 |
2.852 |
2.856 |
2.876 |
2.876 |
2.818 |
|
2.884 |
|
|
|
| MP3 |
|
|
|
|
2.882 |
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
2.970 |
|
|
2.877 |
|
|
|
2.905 |
|
|
|
2.846 |
|
|
| B2PLYP |
|
|
|
|
2.911 |
|
2.912 |
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
2.967 |
2.826 |
2.947 |
2.880 |
|
|
2.903 |
|
|
|
|
|
|
|
| CISD |
|
2.969 |
2.826 |
2.949 |
2.881 |
|
|
2.905 |
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
2.971 |
2.826 |
2.951 |
2.882 |
2.882 |
2.893 |
2.908 |
2.908 |
2.859 |
|
2.903 |
2.856 |
|
|
| QCISD(T) |
|
|
|
|
2.879 |
|
|
|
|
|
|
2.900 |
|
2.916 |
2.843 |
| Coupled Cluster |
CCD |
|
2.970 |
2.826 |
2.950 |
2.882 |
2.882 |
2.892 |
2.904 |
2.904 |
2.858 |
|
2.902 |
|
2.914 |
2.843 |
| CCSD |
|
|
|
|
2.882 |
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
|
|
|
|
|
|
|
2.900 |
|
2.916 |
2.843 |
| CCSD(T)=FULL |
|
|
|
|
2.869 |
|
|
|
|
|
|
|
|
|
|
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 |
2.988 |
|
2.988 |
|
2.997 |
2.996 |
| density functional |
B3LYP |
3.051 |
|
3.051 |
|
3.075 |
3.062 |
| Moller Plesset perturbation |
MP2FC |
3.022 |
|
3.022 |
|
3.010 |
3.026 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
