| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Home > Geometry > Comparisons > Bonds, angles OR Comparisons > Geometry > Bonds, angles | |
Experimental bond length is 2.037 Å
| Display Options |
|---|
| semi-empirical | PM6 | 1.972 |
|---|---|---|
| composite | G2 | 2.012 |
| G3B3 | 2.085 | |
| G4 | 2.069 |
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.026 | 2.145 | 2.010 | 2.106 | 2.012 | 2.012 | 2.011 | 2.017 | 2.017 | 1.991 | 2.018 | 2.016 | 2.007 | 2.020 | 2.008 | 2.008 | |
| density functional | LSDA | 2.076 | 2.181 | 2.042 | 2.149 | 2.050 | 2.050 | 2.047 | 2.052 | 2.052 | 2.054 | 2.038 | 2.055 | |||||
| BLYP | 2.106 | 2.230 | 2.085 | 2.200 | 2.108 | 2.096 | 2.094 | 2.101 | 2.101 | 2.063 | 2.100 | 2.084 | 2.101 | |||||
| B1B95 | 2.066 | 2.036 | 2.140 | 2.040 | 2.040 | 2.038 | 2.045 | 2.045 | 2.015 | 2.045 | 2.033 | 2.046 | ||||||
| B3LYP | 2.081 | 2.197 | 2.056 | 2.164 | 2.064 | 2.064 | 2.062 | 2.068 | 2.068 | 2.035 | 2.067 | 2.068 | 2.054 | 2.069 | 2.054 | |||
| B3LYPultrafine | 2.066 | |||||||||||||||||
| B3PW91 | 2.073 | 2.184 | 2.043 | 2.148 | 2.048 | 2.048 | 2.046 | 2.052 | 2.052 | 2.021 | 2.053 | 2.039 | 2.054 | |||||
| mPW1PW91 | 2.067 | 2.177 | 2.037 | 2.140 | 2.041 | 2.041 | 2.039 | 2.045 | 2.045 | 2.015 | 2.045 | 2.033 | 2.047 | |||||
| M06-2X | 2.034 | 2.034 | 2.026 | |||||||||||||||
| PBEPBE | 2.092 | 2.210 | 2.064 | 2.176 | 2.071 | 2.071 | 2.068 | 2.076 | 2.076 | 2.041 | 2.075 | 2.061 | 2.076 | |||||
| PBE1PBE | 2.040 | |||||||||||||||||
| HSEh1PBE | 2.179 | 2.042 | 2.040 | 2.034 | ||||||||||||||
| TPSSh | 2.064 | 2.061 | 2.030 | 2.053 | ||||||||||||||
| wB97X-D | 2.043 | 2.047 | 2.044 | 2.052 | 2.051 | 2.044 | 2.037 | 2.037 | ||||||||||
| B97D3 | 2.171 | 2.085 | 2.082 | 2.090 | 2.067 | 2.078 | 2.073 | 2.063 | 2.063 | |||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 2.082 | 2.228 | 2.055 | 2.225 | 2.077 | 2.065 | 2.063 | 2.081 | 2.069 | 2.031 | 2.065 | 2.069 | 2.044 | 2.074 | 2.044 | ||
| MP2=FULL | 2.083 | 2.229 | 2.054 | 2.226 | 2.061 | 2.061 | 2.059 | 2.067 | 2.067 | 2.018 | 2.067 | 2.040 | ||||||
| MP3 | 2.070 | |||||||||||||||||
| MP3=FULL | 2.066 | 2.064 | ||||||||||||||||
| MP4 | 2.087 | 2.234 | 2.072 | |||||||||||||||
| B2PLYP | 2.065 | 2.062 | ||||||||||||||||
| B2PLYP=FULLultrafine | 2.064 | 2.068 | 2.051 | 2.050 | ||||||||||||||
| Configuration interaction | CID | 2.073 | 2.202 | 2.035 | 2.173 | 2.043 | 2.045 | 2.045 | ||||||||||
| CISD | 2.085 | 2.213 | 2.037 | 2.177 | 2.045 | 2.048 | 2.048 | |||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 2.093 | 2.243 | 2.049 | 2.194 | 2.058 | 2.058 | 2.056 | 2.062 | 2.062 | 2.025 | |||||||
| QCISD(T) | 2.093 | 2.069 | 2.067 | 2.074 | 2.072 | 2.051 | 2.079 | |||||||||||
| Coupled Cluster | CCD | 2.077 | 2.211 | 2.044 | 2.187 | 2.052 | 2.052 | 2.050 | 2.055 | 2.055 | 2.021 | |||||||
| CCSD | 2.056 | 2.054 | 2.060 | 2.059 | 2.037 | 2.065 | ||||||||||||
| CCSD(T) | 2.093 | 2.068 | 2.066 | 2.073 | 2.071 | 2.050 | 2.078 | |||||||||||
| CCSD(T)=FULL | 2.070 | 2.046 | ||||||||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.123 | 2.124 | 2.145 | 2.129 | 2.000 | ||||
| density functional | B3LYP | 2.186 | 2.186 | 2.212 | 2.189 | 2.060 | ||||
| PBEPBE | 2.068 | |||||||||
| Moller Plesset perturbation | MP2 | 2.239 | 2.240 | 2.256 | 2.245 | 2.047 |