Open Access
Table E.2.
Experimental and theoretical molecular constants of 5-CNACY.
| Parameter | Laboratory(IIIl) | TMC-1(IIIl) | Lab+TMC-1(IIIl) | Lab+TMC-1(Ir) | Theory(IIIr) |
|---|---|---|---|---|---|
| A (MHz) | 1246.694127(220)a | 1246.5655(67) | 1246.694215(198) | 1246.694188(197) | 1248.9 |
| B (MHz) | 690.139405(155) | 690.18796(258) | 690.139409(82) | 690.139496(82) | 688.6 |
| C (MHz) | 444.297616(148) | 444.29786(37) | 444.297766(64) | 444.297706(64) | 443.8 |
| χaa (MHz) | −3.43615(258) | - | −3.43536(274) | −3.43535(274) | −3.67 |
| χbb (MHz) | 1.52992(307) | - | 1.5283(32) | 1.5283(32) | 1.69 |
| χab (MHz) | −4.22(80) | - | −3.77(94) | −3.77(94) | −2.23 |
| ΔJ (Hz) | 22.05(227) | 21.12(94) | 20.59(123) | 9.14(42) | 20.80 |
| ΔJK (Hz) | −18.36(205) | −17.16(103) | −16.57(122) | 17.8(35) | −16.81 |
| ΔK (Hz) | [−1.97]b | [−1.97] | [−1.97] | [−1.97] | −1.97 |
| δJ (Hz) | −2.48(101) | [−3.61] | −2.18(97) | 3.543(206) | 3.61 |
| δK (Hz) | −11.85(202) | −10.22(89) | −14.31(53) | 29.19(120) | 12.62 |
| Nc | 499 | 117 | 616 | 616 | |
| σd (kHz) | 7.7 | 8.8 | 8.8 | 8.8 |
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