Geometry Comparison
LiCl- (lithium chloride anion)
distance is atom 1 (Li) to atom 2 (Cl)
Experimental bond length is 2.180 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 |
AM1 |
2.284 |
| PM3 |
1.894 |
| PM6 |
3.110 |
| composite |
G2 |
2.204 |
| G3 |
2.204 |
| G3B3 |
2.175 |
| CBS-Q |
2.204 |
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 |
2.038 |
2.227 |
2.213 |
2.256 |
2.204 |
2.204 |
2.174 |
2.163 |
2.163 |
2.174 |
2.201 |
2.198 |
2.160 |
2.148 |
2.176 |
2.141 |
2.138 |
2.160 |
| density functional |
LSDA |
2.002 |
2.157 |
2.157 |
2.182 |
2.144 |
2.144 |
2.128 |
2.112 |
2.112 |
2.116 |
|
2.144 |
2.105 |
2.094 |
2.120 |
2.092 |
2.087 |
|
| SVWN |
|
2.165 |
|
|
2.144 |
|
2.129 |
|
|
|
|
|
|
|
|
|
|
|
| BLYP |
2.034 |
2.195 |
2.187 |
2.220 |
2.182 |
2.182 |
2.167 |
2.160 |
2.160 |
2.160 |
|
2.176 |
2.153 |
|
|
|
|
|
| B1B95 |
2.031 |
2.191 |
2.191 |
2.221 |
2.179 |
2.179 |
dnf |
2.148 |
2.148 |
2.155 |
|
2.179 |
2.144 |
2.132 |
2.164 |
dnf |
2.119 |
|
| B3LYP |
2.025 |
2.191 |
2.181 |
2.216 |
2.175 |
2.175 |
2.158 |
2.147 |
2.147 |
2.151 |
2.170 |
2.170 |
2.141 |
2.129 |
2.159 |
2.125 |
2.120 |
2.141 |
| B3LYPultrafine |
|
|
|
|
2.175 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
2.031 |
2.204 |
2.194 |
2.227 |
2.184 |
2.184 |
2.164 |
2.149 |
2.149 |
2.159 |
|
2.181 |
2.145 |
|
|
|
|
|
| mPW1PW91 |
2.028 |
2.199 |
2.189 |
2.222 |
2.179 |
2.179 |
2.160 |
2.143 |
2.143 |
2.154 |
|
2.176 |
2.140 |
|
|
|
|
|
| M06-2X |
|
|
|
|
2.159 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
2.031 |
2.195 |
2.187 |
2.218 |
2.179 |
2.179 |
2.164 |
2.149 |
2.149 |
2.155 |
|
2.175 |
2.143 |
2.130 |
|
|
2.123 |
|
| HSEh1PBE |
|
|
|
|
2.176 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
2.025 |
2.229 |
2.201 |
2.264 |
2.180 |
2.180 |
2.156 |
2.130 |
2.130 |
2.164 |
2.180 |
2.189 |
2.154 |
2.146 |
2.192 |
2.148 |
|
2.154 |
| MP2FU |
2.025 |
2.229 |
2.200 |
2.263 |
2.176 |
2.176 |
2.150 |
2.123 |
2.123 |
2.140 |
|
2.187 |
2.136 |
2.125 |
|
|
|
2.135 |
| MP3 |
|
|
|
|
2.177 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
2.229 |
|
|
2.179 |
|
|
|
2.127 |
|
|
|
|
|
|
|
|
|
| B2PLYP |
|
|
|
|
2.173 |
|
2.153 |
|
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
2.229 |
2.202 |
2.264 |
2.180 |
|
|
2.129 |
|
|
|
|
|
|
|
|
|
|
| CISD |
|
2.229 |
2.202 |
2.265 |
2.180 |
|
|
2.130 |
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
2.230 |
2.202 |
2.266 |
2.179 |
2.179 |
2.156 |
2.128 |
2.128 |
2.161 |
|
2.188 |
2.151 |
|
|
|
|
|
| QCISD(T) |
|
|
|
|
2.179 |
|
|
|
|
|
|
2.188 |
2.151 |
|
2.193 |
2.146 |
|
|
| Coupled Cluster |
CCD |
|
2.230 |
2.201 |
2.265 |
2.178 |
2.178 |
2.154 |
2.127 |
2.127 |
2.161 |
|
2.188 |
2.151 |
|
2.190 |
2.144 |
|
|
| CCSD |
|
|
|
|
2.179 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
|
|
|
|
|
|
|
2.188 |
2.151 |
2.142 |
2.193 |
2.146 |
|
|
| CCSD(T)=FULL |
|
|
|
|
2.175 |
|
|
|
|
|
|
|
|
2.121 |
|
|
|
|
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 |
2.301 |
2.225 |
2.182 |
2.141 |
2.209 |
2.209 |
| density functional |
B3LYP |
2.280 |
2.214 |
2.181 |
2.146 |
2.185 |
2.184 |
| Moller Plesset perturbation |
MP2FC |
2.303 |
2.213 |
2.193 |
2.121 |
2.204 |
2.211 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
