Geometry Comparison
H2O- (water anion)
distance is atom 1 (O) to atom 2 (H)
No experimental bond length available. Calculated bond lengths are shown.
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
AM1 |
1.104 |
| PM3 |
1.050 |
| PM6 |
0.898 |
| composite |
G2 |
1.043 |
| G3 |
1.043 |
| G3B3 |
1.082 |
| CBS-Q |
1.047 |
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 |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
aug-cc-pVQZ |
cc-pV(T+d)Z |
| hartree fock |
HF |
1.273 |
1.198 |
1.198 |
1.081 |
dnf |
1.032 |
0.949 |
0.984 |
0.984 |
1.024 |
0.976 |
1.010 |
0.977 |
0.967 |
0.949 |
0.945 |
0.943 |
|
| density functional |
SVWN |
|
1.025 |
|
|
1.079 |
|
1.002 |
|
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.390 |
1.259 |
1.259 |
1.142 |
dnf |
1.094 |
1.007 |
1.041 |
1.036 |
1.086 |
|
1.067 |
1.028 |
|
|
|
|
|
| B1B95 |
1.332 |
1.210 |
1.210 |
1.104 |
1.070 |
1.060 |
0.981 |
1.014 |
1.011 |
1.052 |
|
1.038 |
1.004 |
0.992 |
0.969 |
0.965 |
0.963 |
|
| B3LYP |
1.348 |
1.224 |
1.224 |
1.116 |
1.082 |
1.072 |
dnf |
1.023 |
1.019 |
1.064 |
1.012 |
1.048 |
1.012 |
1.000 |
0.977 |
0.971 |
0.969 |
|
| B3LYPultrafine |
|
|
|
|
1.082 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
1.340 |
1.211 |
1.211 |
1.108 |
1.075 |
1.064 |
0.986 |
1.020 |
1.016 |
1.057 |
|
1.044 |
1.009 |
|
|
|
|
|
| mPW1PW91 |
1.329 |
1.203 |
1.203 |
1.103 |
1.070 |
1.060 |
0.982 |
1.016 |
1.013 |
1.053 |
|
1.040 |
1.006 |
|
|
|
|
|
| M06-2X |
|
|
|
|
1.062 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
1.374 |
1.237 |
1.237 |
1.128 |
1.093 |
1.082 |
1.000 |
1.035 |
1.031 |
1.075 |
|
1.061 |
1.024 |
1.012 |
|
|
0.978 |
|
| HSEh1PBE |
|
|
|
|
0.971 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
1.288 |
1.185 |
1.185 |
1.101 |
1.067 |
1.052 |
0.985 |
1.011 |
1.009 |
1.045 |
1.006 |
1.036 |
dnf |
0.998 |
0.976 |
0.970 |
0.966 |
dnf |
| MP2FU |
1.288 |
1.185 |
1.185 |
1.101 |
1.067 |
1.051 |
0.985 |
1.010 |
1.009 |
1.044 |
|
1.035 |
1.006 |
0.996 |
|
|
0.964 |
|
| MP3 |
|
|
|
|
1.066 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
1.206 |
|
|
1.078 |
|
|
|
1.011 |
|
|
|
1.009 |
|
|
|
|
|
| B2PLYP |
|
|
|
|
0.976 |
|
0.987 |
|
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
1.199 |
1.199 |
1.105 |
dnf |
|
|
1.004 |
|
|
|
|
|
|
|
|
|
|
| CISD |
|
1.220 |
1.220 |
1.116 |
1.071 |
|
|
1.005 |
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.237 |
1.237 |
1.128 |
1.080 |
1.059 |
0.980 |
1.011 |
1.008 |
1.051 |
|
1.038 |
1.004 |
|
|
|
|
|
| QCISD(T) |
|
|
|
|
dnf |
|
|
|
|
|
|
1.041 |
1.008 |
|
0.977 |
0.970 |
|
|
| Coupled Cluster |
CCD |
|
1.203 |
1.203 |
1.110 |
1.072 |
1.054 |
0.978 |
1.009 |
1.006 |
1.045 |
|
1.035 |
1.002 |
|
0.972 |
0.965 |
|
|
| CCSD(T) |
|
|
|
|
1.084 |
|
|
|
|
|
|
1.041 |
1.008 |
0.997 |
0.977 |
0.970 |
0.966 |
|
| CCSD(T)=FULL |
|
|
|
|
1.084 |
|
|
|
|
|
|
|
|
0.995 |
|
|
0.965 |
|
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 |
1.129 |
1.066 |
1.002 |
0.987 |
1.142 |
1.141 |
| density functional |
B3LYP |
1.131 |
1.102 |
1.044 |
1.024 |
1.141 |
1.141 |
| Moller Plesset perturbation |
MP2FC |
1.121 |
1.084 |
1.041 |
1.021 |
1.131 |
1.130 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
