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Table A.3
Equilibrium rotational constants (in MHz) calculated at the CCSD(T)-AE/aug-cc-pwCVTZ-DK and CCSD(T)/aug-cc-pV(T+d)Z level of theory.
| CCSD(T)-AE | CCSD(T) | ||||||
|---|---|---|---|---|---|---|---|
| Isomer | Ae | Be | Ce | Ae | Be | Ce | |
| 1 | cis-HOPS | 26240.7 | 4972.8 | 4180.5 | 25987.5 | 4939.5 | 4150.5 |
| 2 | trans-HOPS | 27814.8 | 4897.0 | 4163.9 | 27531.3 | 4864.5 | 4134.0 |
| 3 | trans-HSPO | 29092.8 | 4489.4 | 3889.2 | 28839.9 | 4460.3 | 3862.8 |
| 4 | cis-HSPO | 28406.4 | 4498.0 | 3883.1 | 28103.1 | 4473.7 | 3859.3 |
| 5 | SP(O)H | 50809.1 | 4451.1 | 4092.6 | 50411.3 | 4412.3 | 4057.2 |
| 6 | trans-HPSO | 32722.6 | 4687.3 | 4100.0 | 32391.8 | 4650.7 | 4066.8 |
| 7 | cyc-SOP(H) | 19715.7 | 7030.1 | 5392.9 | 19556.0 | 6983.7 | 5354.8 |
| 8 | cis-HPSO | 32688.2 | 4643.7 | 4066.1 | 32295.7 | 4611.0 | 4034.9 |
| 9 | cis-HOSP | 28104.2 | 4724.8 | 4044.8 | 27824.3 | 4692.6 | 4015.4 |
| 10 | trans-HOSP | 28909.4 | 4663.4 | 4015.6 | 28616.2 | 4631.7 | 3986.4 |
| 11 | cis-HPOS | 63748.3 | 3601.6 | 3409.0 | 62609.8 | 3580.9 | 3387.2 |
| 12 | trans-HPOS | 59623.4 | 3680.1 | 3466.2 | 58649.9 | 3658.9 | 3444.1 |
| 13 | HS(O)P | 58819.3 | 4389.4 | 4084.6 | 55103.0 | 4268.4 | 3961.5 |
| 14 | cis-HSOP | 53079.2 | 3661.1 | 3424.9 | 52623.8 | 3632.4 | 3397.8 |
| 15 | trans-HSOP | 52679.4 | 3659.6 | 3421.9 | 52382.0 | 3628.4 | 3393.4 |
| 16 | SO(P)H | 64089.3 | 3039.5 | 2901.9 | 63693.0 | 3016.3 | 2879.9 |
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