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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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Experimental bond length is 2.029 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.801 |
|---|---|---|
| PM3 | 1.789 | |
| PM6 | 1.982 | |
| composite | G2 | 2.026 |
| G3 | 2.026 | |
| G3B3 | 2.056 | |
| G3MP2 | 2.026 | |
| G4 | 2.039 | |
| CBS-Q | 2.026 |
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.958 | 2.146 | 2.019 | 2.157 | 2.026 | 2.026 | 2.026 | 2.023 | 2.023 | 2.020 | 2.018 | 2.030 | 2.043 | 2.028 | 2.021 | 2.047 | 2.028 | 2.021 | 2.020 | 2.028 |
| ROHF | 2.101 | 2.006 | 2.010 | 2.010 | 2.010 | 2.008 | 2.024 | 2.010 | |||||||||||||
| density functional | LSDA | 1.948 | 2.104 | 2.033 | 2.108 | 2.039 | 2.039 | 2.039 | 2.034 | 2.034 | 2.029 | 2.054 | 2.034 | 2.055 | |||||||
| BLYP | 1.974 | 2.141 | 2.066 | 2.148 | 2.057 | 2.076 | 2.076 | 2.072 | 2.072 | 2.065 | 2.089 | 2.071 | 2.092 | ||||||||
| B1B95 | 1.948 | 2.035 | 2.115 | 2.038 | 2.040 | dnf | 2.036 | 2.036 | 2.034 | 2.056 | 2.038 | dnf | |||||||||
| B3LYP | 1.961 | 2.127 | 2.048 | 2.133 | 2.055 | 2.055 | 2.056 | 2.052 | 2.052 | 2.047 | 2.045 | 2.057 | 2.070 | 2.053 | 2.046 | 2.073 | 2.053 | 2.046 | 2.045 | ||
| B3LYPultrafine | 2.056 | 2.043 | |||||||||||||||||||
| B3PW91 | 1.953 | 2.115 | 2.038 | 2.119 | 2.042 | 2.042 | 2.042 | 2.039 | 2.039 | 2.035 | 2.059 | 2.041 | 2.061 | ||||||||
| mPW1PW91 | 1.949 | 2.112 | 2.034 | 2.115 | 2.038 | 2.038 | 2.038 | 2.034 | 2.035 | 2.031 | 2.054 | 2.037 | 2.057 | ||||||||
| M06-2X | 2.023 | 2.032 | 2.026 | ||||||||||||||||||
| PBEPBE | 1.963 | 2.127 | 2.059 | 2.059 | 2.059 | 2.056 | 2.056 | 2.051 | 2.049 | 2.074 | 2.056 | 2.056 | 2.049 | ||||||||
| PBEPBEultrafine | 2.059 | ||||||||||||||||||||
| PBE1PBE | 2.039 | ||||||||||||||||||||
| HSEh1PBE | 2.116 | 2.041 | 2.041 | 2.040 | |||||||||||||||||
| TPSSh | 2.039 | 2.039 | 2.034 | 2.038 | |||||||||||||||||
| wB97X-D | 2.029 | 2.033 | 2.033 | 2.030 | 2.034 | 2.033 | 2.032 | 2.032 | |||||||||||||
| B97D3 | 2.099 | 2.052 | 2.052 | 2.050 | 2.045 | 2.069 | 2.050 | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.921 | 2.090 | 2.021 | 2.091 | 2.025 | 2.025 | 2.026 | 2.023 | 2.023 | 2.026 | 2.032 | 2.047 | 2.032 | 2.024 | 2.056 | 2.034 | 2.024 | 2.027 | ||
| MP2=FULL | 1.937 | 2.091 | 2.024 | 2.024 | 2.024 | 2.024 | 2.024 | 2.046 | 2.002 | 2.055 | 2.023 | ||||||||||
| MP3 | 2.031 | 2.030 | |||||||||||||||||||
| MP3=FULL | 2.029 | 2.030 | |||||||||||||||||||
| MP4 | 2.045 | 2.042 | 2.051 | ||||||||||||||||||
| B2PLYP | 2.045 | 2.046 | 2.041 | ||||||||||||||||||
| B2PLYP=FULL | 2.094 | 2.040 | 2.041 | ||||||||||||||||||
| B2PLYP=FULLultrafine | 2.045 | 2.063 | 2.045 | 2.045 | |||||||||||||||||
| Configuration interaction | CID | 2.031 | 2.027 | ||||||||||||||||||
| CISD | 2.036 | ||||||||||||||||||||
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 2.160 | 2.050 | 2.050 | 2.045 | 2.046 | 2.077 | 2.054 | 2.047 | ||||||||||||
| QCISD(T) | 2.053 | 2.048 | |||||||||||||||||||
| Coupled Cluster | CCD | 2.036 | 2.032 | 2.063 | |||||||||||||||||
| CCSD | 2.044 | 2.040 | |||||||||||||||||||
| CCSD(T) | 2.147 | 2.048 | 2.048 | 2.048 | 2.044 | 2.044 | 2.046 | 2.055 | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.158 | 2.034 | 2.160 | 2.032 | 2.151 | 2.149 | 2.021 | ||
| density functional | B1B95 | 2.140 | 2.065 | |||||||
| B3LYP | 2.144 | 2.066 | 2.144 | 2.066 | 2.140 | 2.121 | 2.038 | |||
| PBEPBE | 2.041 | |||||||||
| Moller Plesset perturbation | MP2 | 2.103 | 2.045 | 2.098 | 2.037 | 2.096 | 2.075 | 2.026 |