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Table 1
Interaction energy (in cm−1) of H2 with C3 at the fixed angles (θ1 = 0° and θ2 = 90°) for several values of R using different methods and basis sets (the aug-cc-pVXZ basis sets are represented as AVXZ).
| Method/basis set | R = 2.3 Å | R = 3.5Å | R = 4.7Å | R = 10Å | Time |
|---|---|---|---|---|---|
| CCSD(T)/AVTZ | 3784.70 | –23.55 | –15.16 | 0.24 | 1 |
| CCSD(T)/AVQZ | 3703.23 | –31.09 | –15.60 | 0.23 | 4.13 |
| CCSD(T)/AV5Z | 3677.85 | –33.14 | –15.90 | 0.22 | 30.51 |
| CCSD(T)/CBS limit | 3651.22 | –35.29 | –16.21 | 0.22 | 35.64 |
| CCSD(T)-F12a/AVTZ | 3652.42 | –34.42 | –15.73 | 0.25 | 2.84 |
| CCSD(T)-F12a/AVQZ | 3651.49 | –35.38 | –15.97 | 0.23 | 7.66 |
| CCSD(T)-F12b/AVTZ | 3676.56 | –31.46 | –15.45 | 0.25 | 2.84 |
| CCSD(T)-F12b/AVQZ | 3664.02 | –33.96 | –15.84 | 0.23 | 6.75 |
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