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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 3.100 Å
| Display Options |
|---|
| semi-empirical | PM6 | 2.715 |
|---|---|---|
| composite | G2 | 2.992 |
| G3 | 2.992 | |
| G3B3 | 2.988 | |
| G4 | 2.639 | |
| CBS-Q | 2.996 |
| 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 | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 3.000 | 3.000 | 3.000 | dnf | 2.686 | 2.686 | 3.260 | 2.894 | 2.894 | 2.635 | 3.469 | 2.811 | 3.122 | 3.448 | 3.644 | 3.645 | 3.817 | 3.454 | |
| density functional | LSDA | 2.927 | 3.070 | 3.070 | 2.359 | 2.341 | 2.341 | 2.841 | 2.438 | 2.438 | 2.312 | 2.369 | 2.539 | 2.841 | 2.598 | |||||
| BLYP | 3.000 | 3.120 | 3.120 | dnf | 2.989 | 2.477 | 3.207 | 2.669 | 2.669 | 2.434 | dnf | 2.822 | ||||||||
| B1B95 | 3.109 | dnf | dnf | 2.997 | 2.994 | 2.994 | 4.055 | 2.922 | 2.922 | 2.584 | 2.997 | 2.942 | 4.340 | 2.977 | ||||||
| B3LYP | 3.000 | 3.107 | 3.107 | 2.841 | 2.478 | 2.478 | 3.139 | 2.650 | 2.650 | 2.446 | 3.096 | 2.841 | 2.802 | 3.074 | 3.536 | 3.118 | 3.508 | |||
| B3LYPultrafine | 2.506 | 2.708 | ||||||||||||||||||
| B3PW91 | 3.057 | 3.421 | 3.421 | 3.159 | 2.841 | 2.841 | 4.030 | 3.138 | 3.138 | 2.563 | 3.159 | 3.154 | ||||||||
| mPW1PW91 | 3.000 | 3.334 | 3.334 | 2.841 | 2.578 | 2.578 | 3.225 | 2.764 | 2.764 | 2.528 | 2.841 | 2.948 | 3.478 | 3.292 | ||||||
| M06-2X | 3.018 | 2.910 | 2.338 | 2.636 | 2.569 | 2.569 | 2.977 | 2.693 | 2.693 | 2.505 | 3.051 | 2.649 | 2.877 | 2.979 | 3.017 | |||||
| PBEPBE | 2.954 | 3.252 | 3.252 | 2.532 | 2.492 | 2.492 | 3.051 | 2.638 | 2.638 | 2.449 | 2.556 | 2.796 | 3.102 | 3.000 | ||||||
| HSEh1PBE | 3.000 | 3.054 | 3.054 | 2.841 | 2.520 | 2.520 | 3.159 | 2.662 | 2.662 | 2.484 | 2.841 | 2.845 | 3.130 | 3.000 | ||||||
| TPSSh | 2.988 | 3.005 | 2.951 | 2.993 | ||||||||||||||||
| wB97X-D | 3.006 | 2.990 | 3.013 | 2.993 | 3.019 | 3.013 | 3.005 | 3.017 | ||||||||||||
| B97D3 | 3.005 | 2.986 | 3.013 | 2.990 | 3.011 | 3.205 | 3.000 | 3.257 | 3.344 | |||||||||||
| 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 | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | dnf | 2.841 | 2.841 | 2.841 | 2.986 | 2.593 | 3.160 | 2.994 | 2.820 | 2.531 | 3.310 | 2.741 | 2.982 | 3.185 | 3.289 | 3.164 | 3.192 | ||
| MP2=FULL | dnf | 2.841 | 2.841 | 2.841 | 2.589 | 2.589 | 3.134 | 2.818 | 2.818 | 2.527 | 2.741 | 2.977 | 3.178 | 3.274 | 2.524 | 3.174 | ||||
| MP3 | 2.603 | 2.987 | ||||||||||||||||||
| MP3=FULL | 2.986 | 3.004 | ||||||||||||||||||
| MP4 | 2.507 | 2.591 | 2.820 | 2.976 | ||||||||||||||||
| B2PLYP=FULLultrafine | 2.510 | 2.585 | 2.833 | 3.079 | ||||||||||||||||
| Configuration interaction | CID | dnf | dnf | dnf | 2.610 | 2.841 | ||||||||||||||
| CISD | dnf | dnf | 2.605 | 2.837 | ||||||||||||||||
| 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 | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 2.599 | 2.599 | 3.138 | 2.831 | 2.831 | 2.534 | 2.752 | 3.000 | 3.254 | 3.135 | |||||||||
| QCISD(T) | 2.594 | 2.746 | 2.983 | |||||||||||||||||
| Coupled Cluster | CCD | 3.000 | 3.000 | 3.096 | 2.605 | 2.605 | 3.141 | 2.837 | 2.837 | 2.542 | 2.756 | 3.000 | 3.272 | 3.146 | ||||||
| CCSD | 2.601 | 2.754 | 3.000 | |||||||||||||||||
| CCSD(T) | 2.595 | 2.746 | 2.983 | 3.167 | 3.215 | 3.091 | 3.093 | |||||||||||||
| CCSD(T)=FULL | 2.592 | 2.746 | 2.976 | 3.160 | 3.203 | 3.048 | 3.075 | |||||||||||||
| 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 | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 3.309 | 3.273 | 3.097 | 3.096 | 3.009 | ||||
| density functional | B3LYP | 2.940 | 2.884 | 2.756 | 2.755 | 3.004 | ||||
| PBEPBE | 2.998 | |||||||||
| Moller Plesset perturbation | MP2 | 3.221 | 3.174 | 3.033 | 3.031 | 3.006 |