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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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semi-empirical | PM3 | |
---|---|---|
composite | G4 | 8.962 |
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 | 3.857 | 7.776 | 7.397 | 7.704 | 7.704 | 7.705 | 7.707 | 7.707 | 7.607 | 7.641 | 7.623 | 7.595 | 7.599 | 7.604 | 7.602 | 7.603 | 6.876 | ||
ROHF | 3.237 | 7.534 | 7.702 | 7.484 | 7.606 | 7.606 | 7.610 | 7.627 | 7.627 | 6.809 | 7.548 | 7.551 | 7.564 | 7.543 | 7.561 | 7.568 | ||||
density functional | LSDA | 6.224 | 9.731 | 9.767 | 9.598 | 9.618 | 9.618 | 9.631 | 9.718 | 9.718 | 9.509 | 9.492 | 9.552 | 9.611 | 9.510 | 9.549 | 9.611 | |||
BLYP | 5.027 | 8.648 | 8.711 | 8.593 | 8.619 | 8.619 | 8.660 | 8.680 | 8.680 | 8.591 | 8.562 | 8.624 | ||||||||
B1B95 | 5.301 | 8.862 | 8.695 | 8.744 | 8.744 | 8.755 | 8.755 | 8.698 | 8.695 | 8.697 | 8.625 | 8.698 | 8.705 | 8.626 | ||||||
B3LYP | 5.140 | 8.834 | 8.894 | 8.770 | 8.797 | 8.797 | 8.825 | 8.844 | 8.844 | 8.761 | 8.797 | 8.740 | 8.784 | 8.793 | 8.769 | 8.796 | 8.798 | |||
B3LYPultrafine | 8.797 | 8.796 | ||||||||||||||||||
B3PW91 | 5.265 | 8.936 | 8.980 | 8.840 | 8.864 | 8.864 | 8.870 | 8.888 | 8.888 | 8.816 | 8.814 | 8.827 | ||||||||
mPW1PW91 | 5.206 | 8.904 | 8.946 | 8.811 | 8.835 | 8.835 | 8.844 | 8.859 | 8.859 | 8.785 | 8.781 | 8.794 | ||||||||
M06-2X | 8.702 | 8.768 | 8.540 | |||||||||||||||||
PBEPBE | 5.260 | 8.883 | 8.930 | 8.809 | 8.831 | 8.831 | 8.853 | 8.865 | 8.865 | 8.788 | 8.772 | 8.804 | 8.782 | 8.784 | ||||||
PBE1PBE | 8.825 | |||||||||||||||||||
HSEh1PBE | 8.843 | 8.811 | 8.821 | 8.627 | ||||||||||||||||
TPSSh | 8.829 | 8.836 | 8.695 | 8.783 | ||||||||||||||||
wB97X-D | 9.257 | 9.126 | 9.134 | 9.172 | 9.094 | 10.127 | 9.043 | 9.041 | ||||||||||||
B97D3 | 9.102 | 8.674 | 8.691 | 8.730 | 8.648 | 8.646 | 8.626 | 8.621 | 8.617 | |||||||||||
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 | 3.618 | 7.914 | 8.320 | 7.878 | 7.805 | 8.224 | 8.244 | 7.976 | 8.284 | 8.663 | 8.283 | 8.276 | 8.552 | 8.555 | 8.888 | ||||
MP2=FULL | 3.603 | 8.351 | 8.330 | 8.318 | 8.396 | 8.396 | 8.252 | 8.285 | 8.285 | 8.563 | 8.465 | 8.706 | 8.652 | |||||||
ROMP2 | 5.480 | 12.092 | 10.056 | 11.943 | 11.943 | 11.987 | 12.116 | 12.116 | 13.086 | 12.164 | 13.319 | 6.803 | 12.363 | 6.782 | 6.802 | |||||
MP3 | 8.298 | |||||||||||||||||||
MP3=FULL | 8.183 | 8.200 | ||||||||||||||||||
MP4 | 8.283 | 8.409 | 8.663 | 8.602 | ||||||||||||||||
B2PLYP | 8.663 | 8.746 | ||||||||||||||||||
B2PLYP=FULLultrafine | 8.633 | 8.572 | 8.694 | |||||||||||||||||
Configuration interaction | CID | 8.021 | 8.152 | 7.998 | 8.059 | 8.104 | ||||||||||||||
CISD | 8.005 | 8.205 | 7.988 | 8.117 | 8.155 | |||||||||||||||
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 | 8.098 | 8.414 | 8.100 | 8.338 | 8.338 | 8.354 | 8.373 | 8.373 | 8.550 | 8.367 | 8.573 | ||||||||
QCISD(T) | 8.428 | 8.471 | 8.757 | 8.590 | 8.807 | |||||||||||||||
Coupled Cluster | CCD | 8.120 | 8.229 | 8.101 | 8.135 | 8.135 | 8.153 | 8.187 | 8.187 | 8.422 | 8.292 | 8.454 | 8.385 | |||||||
CCSD | 8.336 | |||||||||||||||||||
CCSD(T) | 8.457 | 8.743 | 8.562 | 8.793 | ||||||||||||||||
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 | 7.408 | 7.665 | 7.329 | 7.616 | 7.649 | 6.903 | |||
density functional | B3LYP | 8.740 | 8.736 | 8.668 | 8.679 | 8.939 | 8.770 | 8.619 | ||
PBEPBE | 8.783 | |||||||||
Moller Plesset perturbation | MP2 | 8.235 | 8.416 | 8.247 | 8.428 | 8.410 | 8.296 | 8.863 |