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| EHOMO (eV) | ELUMO (eV) | ΔE(eV) | n | σ | ω | I | A | µ | X |
| LQM 9011 | Gas Phase | pbepbe/6-31+G(d) | −0.1970 | −0.0402 | 0.1568 | 0.0784 | −12.7559 | 0.0897 | 0.1970 | 0.0402 | −0.1186 | 0.1186 |
| HF/6-31+G(d) | −0.3097 | 0.0694 | 0.3791 | 0.1895 | −5.2759 | 0.0381 | 0.3097 | −0.0694 | −0.1202 | 0.1202 | ||
| bvp86/6-31+G(d) | −0.1998 | −0.0428 | 0.1570 | 0.0785 | −12.7380 | 0.0937 | 0.1998 | 0.0428 | −0.1213 | 0.1213 | ||
| B3LYP/6-31+G(d) | −0.2270 | −0.0129 | 0.2141 | 0.1070 | −9.3423 | 0.0672 | 0.2270 | 0.0129 | −0.1199 | 0.1199 | ||
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| B3LYP/6-311+G(d,p) | −0.2291 | −0.0155 | 0.2136 | 0.1068 | −9.3650 | 0.0700 | 0.2291 | 0.0155 | −0.1223 | 0.1223 |
| PCM | pbepbe/6-31+G(d) | −0.2003 | −0.0437 | 0.1565 | 0.0783 | −12.7763 | 0.0951 | 0.2003 | 0.0437 | −0.1220 | 0.1220 | |
| HF/6-31+G(d) | −0.3151 | 0.0729 | 0.3880 | 0.1940 | −5.1553 | 0.0378 | 0.3151 | −0.0729 | −0.1211 | 0.1211 | ||
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| bvp86/6-31+G(d) | −0.2032 | −0.0463 | 0.1570 | 0.0785 | −12.7413 | 0.0992 | 0.2032 | 0.0463 | −0.1248 | 0.1248 |