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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 | AM1 | |
|---|---|---|
| PM3 | ||
| PM6 | ||
| composite | G1 | 11.767 |
| G2MP2 | 11.671 | |
| G2 | 11.743 | |
| G3 | 11.794 | |
| G3B3 | 11.807 | |
| G3MP2 | 11.791 | |
| G4 | 11.799 | |
| CBS-Q | 11.877 |