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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 2.460 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.754 |
|---|---|---|
| PM3 | 1.714 | |
| PM6 | 1.621 | |
| composite | G2 | 2.241 |
| G3 | 2.241 | |
| G3B3 | 4.460 | |
| G4 | 1.939 | |
| CBS-Q | 2.241 |
| 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-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.112 | 2.045 | 2.045 | 2.046 | 2.043 | 2.043 | 2.053 | 2.049 | 2.049 | 2.043 | 1.780 | 2.039 | 2.060 | 2.049 | 2.045 | 2.061 | 2.049 | 2.046 | 2.048 | ||
| ROHF | 2.045 | 2.045 | 2.046 | 2.043 | 2.043 | 2.053 | 2.049 | 2.049 | 2.039 | 2.060 | 2.049 | 2.045 | 2.061 | 2.049 | 2.046 | |||||||
| density functional | LSDA | 2.129 | 2.005 | 2.005 | 2.006 | 2.000 | 2.000 | 2.005 | 1.992 | 1.992 | 2.000 | 1.997 | 2.010 | 1.993 | 2.010 | 1.992 | ||||||
| BLYP | 2.137 | 2.153 | 2.153 | 2.154 | 1.939 | 2.151 | 2.147 | 2.137 | 2.137 | 2.151 | 2.137 | 2.151 | 2.135 | 2.020 | ||||||||
| B1B95 | 2.126 | 2.014 | 2.014 | 2.015 | 2.011 | 2.011 | 2.149 | 2.007 | 2.007 | 2.010 | 2.007 | 2.019 | 2.008 | 2.019 | 2.007 | |||||||
| B3LYP | 2.124 | 2.010 | 2.010 | 2.012 | 2.007 | 2.007 | 2.012 | 2.003 | 2.003 | 2.007 | 2.481 | 2.006 | 2.014 | 2.004 | 2.000 | 2.014 | 2.003 | 2.000 | ||||
| B3LYPultrafine | 2.007 | 2.006 | 2.014 | 2.004 | 2.014 | 1.939 | ||||||||||||||||
| B3PW91 | 2.128 | 2.020 | 2.020 | 2.020 | 2.015 | 2.015 | 2.019 | 2.012 | 2.012 | 2.015 | 2.009 | 2.023 | 2.011 | 2.023 | ||||||||
| mPW1PW91 | 2.125 | 2.020 | 2.020 | 2.019 | 2.015 | 2.015 | 2.019 | 2.012 | 2.012 | 2.014 | 2.008 | 2.022 | 2.012 | 2.023 | 2.011 | |||||||
| M06-2X | 2.131 | 2.008 | 2.009 | 2.014 | 2.008 | 2.008 | 2.015 | 2.007 | 2.007 | 2.009 | 2.006 | 2.010 | 2.018 | 2.008 | 2.017 | 2.008 | ||||||
| PBEPBE | 2.139 | 2.166 | 2.166 | 2.165 | 2.163 | 2.163 | 2.158 | 2.150 | 2.150 | 2.162 | 2.427 | 2.143 | 2.162 | 2.148 | 2.159 | 2.147 | ||||||
| PBEPBEultrafine | 2.163 | 2.143 | 2.162 | 2.148 | 2.159 | 2.147 | ||||||||||||||||
| PBE1PBE | 2.125 | 2.019 | 2.019 | 2.019 | 2.014 | 2.014 | 2.019 | 2.011 | 2.011 | 2.014 | 2.008 | 2.022 | 2.012 | 2.022 | 2.011 | |||||||
| HSEh1PBE | 2.125 | 2.020 | 2.020 | 2.020 | 2.015 | 2.015 | 2.019 | 2.012 | 2.012 | 2.015 | 2.009 | 2.022 | 2.012 | 2.023 | 2.011 | |||||||
| TPSSh | 2.036 | 2.036 | 2.035 | 1.939 | 2.031 | 1.939 | 2.028 | 1.939 | 2.021 | 2.038 | 1.939 | 2.038 | 2.026 | |||||||||
| wB97X-D | 1.939 | 1.939 | 1.939 | 1.939 | 1.939 | 1.939 | 1.939 | 1.939 | ||||||||||||||
| B97D3 | 1.939 | 1.939 | 1.939 | 1.939 | 1.939 | 2.038 | 1.939 | 2.037 | 2.037 | |||||||||||||
| 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-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 2.122 | 2.044 | 2.044 | 2.044 | 1.939 | 2.017 | 2.024 | 1.939 | 2.027 | 2.019 | 2.035 | 2.041 | 2.021 | 2.012 | 2.043 | 2.021 | 2.014 | 2.037 | 2.017 | ||
| MP2=FULL | 2.121 | 2.042 | 2.042 | 2.043 | 2.013 | 2.013 | 2.020 | 2.024 | 2.024 | 2.006 | 2.034 | 2.037 | 1.999 | 1.992 | 2.039 | 2.004 | 1.995 | 2.032 | 2.009 | |||
| ROMP2 | 2.122 | 2.054 | 2.054 | 2.055 | 2.026 | 2.026 | 2.034 | 2.040 | 2.040 | 2.031 | 2.046 | 2.053 | 2.034 | 2.056 | ||||||||
| MP3 | 2.011 | 1.939 | 2.036 | 2.036 | 2.016 | |||||||||||||||||
| MP3=FULL | 1.939 | 2.013 | 2.036 | 2.032 | 1.992 | |||||||||||||||||
| MP4 | 2.051 | 2.011 | 1.803 | 2.024 | 2.040 | 2.037 | 2.017 | 2.041 | 2.017 | |||||||||||||
| MP4=FULL | 2.050 | 2.007 | 2.021 | 2.033 | 1.993 | 2.037 | 2.000 | |||||||||||||||
| B2PLYP | 2.434 | 3.163 | 3.163 | 2.710 | 2.559 | 2.559 | 2.538 | 2.549 | 2.549 | 2.528 | 2.386 | 2.567 | 2.531 | 2.559 | 2.528 | |||||||
| B2PLYP=FULL | 2.434 | 3.171 | 3.171 | 2.711 | 2.556 | 2.556 | 2.535 | 2.546 | 2.546 | 2.516 | 2.385 | 2.563 | 2.478 | 2.555 | 2.472 | |||||||
| B2PLYP=FULLultrafine | 2.009 | 2.023 | 2.004 | 2.005 | ||||||||||||||||||
| Configuration interaction | CID | 2.051 | 2.051 | 2.053 | 2.012 | 2.023 | ||||||||||||||||
| CISD | 2.059 | 2.059 | 2.062 | 2.021 | 2.033 | |||||||||||||||||
| 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-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 2.060 | 2.060 | 2.063 | 2.021 | 2.021 | 2.028 | 2.034 | 2.034 | 2.024 | 2.052 | 2.048 | 2.027 | 2.051 | 2.027 | |||||||
| QCISD(T) | 2.024 | 2.056 | 2.051 | 2.029 | 2.054 | 2.030 | ||||||||||||||||
| QCISD(TQ) | 2.534 | 2.489 | 2.487 | 2.463 | ||||||||||||||||||
| QCISD(TQ)=FULL | 2.323 | 2.407 | 2.327 | 2.399 | ||||||||||||||||||
| Coupled Cluster | CCD | 2.050 | 2.050 | 2.052 | 2.011 | 2.011 | 2.018 | 2.022 | 2.022 | 2.015 | 2.040 | 2.035 | 2.016 | 2.039 | 2.016 | |||||||
| CCSD | 2.020 | 1.801 | 2.051 | 2.047 | 2.026 | 2.018 | 2.050 | 2.026 | 2.019 | |||||||||||||
| CCSD=FULL | 2.016 | 2.050 | 2.043 | 2.002 | 1.997 | 2.046 | 2.008 | 1.999 | ||||||||||||||
| CCSD(T) | 2.023 | 1.806 | 1.809 | 2.028 | 2.055 | 2.050 | 2.028 | 2.020 | 2.053 | 2.028 | 2.021 | 2.046 | 2.024 | |||||||||
| CCSD(T)=FULL | 2.018 | 2.055 | 2.046 | 2.003 | 1.998 | 2.049 | 2.010 | 2.001 | 2.042 | 2.018 | ||||||||||||
| 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-pCVDZ | cc-pCVTZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.111 | 2.111 | 2.072 | 2.053 | 2.071 | 2.071 | 1.939 | ||
| density functional | B1B95 | 2.595 | ||||||||
| B3LYP | 2.092 | 2.092 | 2.043 | 2.026 | 2.028 | 2.032 | 1.939 | |||
| PBEPBE | 1.939 | |||||||||
| Moller Plesset perturbation | MP2 | 2.119 | 2.084 | 2.068 | 2.028 | 2.070 | 2.068 | 1.939 |