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Computational cost and accuracy of our coupled-cluster approximation
| CPU-core hoursa | Mean absolute deviation from CCSD(T)-F12 (kcal mol−1) | |||
|---|---|---|---|---|
| Alanine (13 atoms) | Aspirin (21 atoms) | S66 | W4-11 | |
| CCSD(T)/CBS | 9.13 | 427.00 | 0.03 | 1.31 |
| CCSD(T)*/CBS (this work) | 1.44 | 7.44 | 0.09 | 1.46 |
aAll calculations are performed on an Intel Xeon E5-2630 v3 @ 2.40 GHz CPU
