|
| B3LYP/6-31+G(d) | −0.2302 | −0.0164 | 0.2138 | 0.1069 | −9.3537 | 0.0711 | 0.2302 | 0.0164 | −0.1233 | 0.1233 |
B3LYP/6-311+G(d,p) | −0.2327 | −0.0194 | 0.2133 | 0.1067 | −9.3760 | 0.0745 | 0.2327 | 0.0194 | −0.1260 | 0.1260 | ||
LQM 9010 | Gas Phase | pbepbe/6-31+G(d) | −0.2367 | −0.0953 | 0.1415 | 0.0707 | −14.1383 | 0.1948 | 0.2367 | 0.0953 | −0.1660 | 0.1660 |
HF/6-31+G(d) | −0.3723 | 0.0573 | 0.4296 | 0.2148 | −4.6552 | 0.0577 | 0.3723 | −0.0573 | −0.1575 | 0.1575 | ||
bvp86/6-31+G(d) | −0.2407 | −0.0987 | 0.1420 | 0.0710 | −14.0845 | 0.2029 | 0.2407 | 0.0987 | −0.1697 | 0.1697 | ||
B3LYP/6-31+G(d) | −0.2782 | −0.0681 | 0.2101 | 0.1050 | −9.5202 | 0.1427 | 0.2782 | 0.0681 | −0.1732 | 0.1732 | ||
B3LYP/6-311+G(d,p) | −0.2804 | −0.0719 | 0.2085 | 0.1042 | −9.5942 | 0.1488 | 0.2804 | 0.0719 | −0.1761 | 0.1761 | ||
PCM | pbepbe/6-31+G(d) | −0.2317 | −0.0899 | 0.1419 | 0.0709 | −14.0974 | 0.1822 | 0.2317 | 0.0899 | −0.1608 | 0.1608 | |
HF/6-31+G(d) | −0.3627 | 0.0721 | 0.4348 | 0.2174 | −4.5996 | 0.0486 | 0.3627 | −0.0721 | −0.1453 | 0.1453 | ||
bvp86/6-31+G(d) | −0.2350 | −0.0927 | 0.1423 | 0.0712 | −14.0548 | 0.1885 | 0.2350 | 0.0927 | −0.1638 | 0.1638 | ||
B3LYP/6-31+G(d) | −0.2710 | −0.0620 | 0.2090 | 0.1045 | −9.5689 | 0.1326 | 0.2710 | 0.0620 | −0.1665 | 0.1665 | ||
B3LYP/6-311+G(d,p) | −0.2760 | −0.0637 | 0.2123 | 0.1061 | −9.4224 | 0.1359 | 0.2760 | 0.0637 | −0.1699 | 0.1699 | ||
LQM 9007 | Gas Phase | pbepbe/6-31+G(d) | −0.2230 | −0.0545 | 0.1685 | 0.0843 | −11.8666 | 0.1142 | 0.2230 | 0.0545 | −0.1387 | 0.1387 |
HF/6-31+G(d) | −0.2230 | −0.0545 | 0.1685 | 0.0843 | −11.8666 | 0.1142 | 0.2230 | 0.0545 | −0.1387 | 0.1387 | ||
bvp86/6-31+G(d) | −0.2258 | −0.0570 | 0.1688 | 0.0844 | −11.8462 | 0.1184 | 0.2258 | 0.0570 | −0.1414 | 0.1414 | ||
B3LYP/6-31+G(d) | −0.2539 | −0.0277 | 0.2262 | 0.1131 | −8.8413 | 0.0877 | 0.2539 | 0.0277 | −0.1408 | 0.1408 | ||
B3LYP/6-311+G(d,p) | −0.2558 | −0.0303 | 0.2256 | 0.1128 | −8.8660 | 0.0907 | 0.2558 | 0.0303 | −0.1431 | 0.1431 | ||
PCM | pbepbe/6-31+G(d) | −0.2262 | −0.0553 | 0.1709 | 0.0855 | −11.7000 | 0.1159 | 0.2262 | 0.0553 | −0.1408 | 0.1408 | |
HF/6-31+G(d) | −0.2262 | −0.0553 | 0.1709 | 0.0855 | −11.7000 | 0.1159 | 0.2262 | 0.0553 | −0.1408 | 0.1408 | ||
bvp86/6-31+G(d) | −0.2292 | −0.0579 | 0.1712 | 0.0856 | −11.6809 | 0.1203 | 0.2292 | 0.0579 | −0.1435 | 0.1435 | ||
B3LYP/6-31+G(d) | −0.2560 | −0.0281 | 0.2279 | 0.1139 | −8.7765 | 0.0885 | 0.2560 | 0.0281 | −0.1420 | 0.1420 | ||
B3LYP/6-311+G(d,p) | −0.2583 | −0.0311 | 0.2273 | 0.1136 | −8.8001 | 0.0921 | 0.2583 | 0.0311 | −0.1447 | 0.1447 | ||
LQM 9006 | Gas Phase | pbepbe/6-31+G(d) | −0.2189 | −0.0576 | 0.1613 | 0.0806 | −12.4016 | 0.1185 | 0.2189 | 0.0576 | −0.1382 | 0.1382 |
HF/6-31+G(d) | −0.3374 | 0.0633 | 0.4007 | 0.2004 | −4.9910 | 0.0469 | 0.3374 | −0.0633 | −0.1370 | 0.1370 | ||
bvp86/6-31+G(d) | −0.2219 | −0.0603 | 0.1616 | 0.0808 | −12.3770 | 0.1232 | 0.2219 | 0.0603 | −0.1411 | 0.1411 | ||
B3LYP/6-31+G(d) | −0.2527 | −0.0306 | 0.2221 | 0.1110 | −9.0054 | 0.0903 | 0.2527 | 0.0306 | −0.1416 | 0.1416 | ||
B3LYP/6-311+G(d,p) | −0.2547 | −0.0335 | 0.2213 | 0.1106 | −9.0383 | 0.0938 | 0.2547 | 0.0335 | −0.1441 | 0.1441 | ||
PCM | pbepbe/6-31+G(d) | −0.2188 | −0.0571 | 0.1617 | 0.0808 | −12.3724 | 0.1177 | 0.2188 | 0.0571 | −0.1379 | 0.1379 | |
HF/6-31+G(d) | −0.3415 | 0.0713 | 0.4129 | 0.2064 | −4.8443 | 0.0442 | 0.3415 | −0.0713 | −0.1351 | 0.1351 | ||
bvp86/6-31+G(d) | −0.2219 | −0.0598 | 0.1621 | 0.0811 | −12.3373 | 0.1224 | 0.2219 | 0.0598 | −0.1409 | 0.1409 | ||
B3LYP/6-31+G(d) | −0.2523 | −0.0302 | 0.2222 | 0.1111 | −9.0025 | 0.0898 | 0.2523 | 0.0302 | −0.1412 | 0.1412 | ||
B3LYP/6-311+G(d,p) | −0.2542 | −0.0332 | 0.2210 | 0.1105 | −9.0518 | 0.0934 | 0.2542 | 0.0332 | −0.1437 | 0.1437 | ||
LQM 9005 | Gas | pbepbe/6-31+G(d) | −0.2167 | −0.0501 | 0.1666 | 0.0833 | −12.0026 | 0.1068 | 0.2167 | 0.0501 | −0.1334 | 0.1334 |
|
| HF/6-31+G(d) | −0.3334 | 0.0674 | 0.4007 | 0.2004 | −4.9910 | 0.0441 | 0.3334 | −0.0674 | −0.1330 | 0.1330 |
bvp86/6-31+G(d) | −0.2190 | −0.0526 | 0.1664 | 0.0832 | −12.0178 | 0.1108 | 0.2190 | 0.0526 | −0.1358 | 0.1358 | ||
B3LYP/6-31+G(d) | −0.2511 | −0.0221 | 0.2289 | 0.1145 | −8.7359 | 0.0815 | 0.2511 | 0.0221 | −0.1366 | 0.1366 | ||
B3LYP/6-311+G(d,p) | −0.2523 | −0.0250 | 0.2273 | 0.1136 | −8.8009 | 0.0846 | 0.2523 | 0.0250 | −0.1386 | 0.1386 | ||
PCM | pbepbe/6-31+G(d) | −0.2199 | −0.0501 | 0.1699 | 0.0849 | −11.7751 | 0.1073 | 0.2199 | 0.0501 | −0.1350 | 0.1350 | |
HF/6-31+G(d) | −0.3364 | 0.0738 | 0.4102 | 0.2051 | −4.8761 | 0.0420 | 0.3364 | −0.0738 | −0.1313 | 0.1313 | ||
bvp86/6-31+G(d) | −0.2229 | −0.0529 | 0.1700 | 0.0850 | −11.7668 | 0.1118 | 0.2229 | 0.0529 | −0.1379 | 0.1379 | ||
B3LYP/6-31+G(d) | −0.2525 | −0.0230 | 0.2294 | 0.1147 | −8.7169 | 0.0827 | 0.2525 | 0.0230 | −0.1377 | 0.1377 | ||
B3LYP/6-311+G(d,p) | −0.2548 | −0.0251 | 0.2297 | 0.1148 | −8.7078 | 0.0853 | 0.2548 | 0.0251 | −0.1400 | 0.1400 |