Table 1SCalculated using various XC functionals containing different basis sets in the gas phase based on the optimized T1 geometries for all the complexes

No / Basis sets / BLYP / MPWLYP1M / TPSSH / B3LYP* / B3LYP / PBE0 / MPW1B95 / BMK / M06-2X / M06-HF / Average
0%HF / 5%HF / 10%HF / 15%HF / 20%HF / 25%HF / 31%HF / 42%HF / 54%HF / 100%HF
1 / 6-31G* / 2.4652 / 2.4891 / 2.4782 / 2.5293 / 2.5150 / 2.4750 / 2.6170 / 2.7639 / 2.8672 / 3.1789 / 2.6379
6-31++G** / 2.4329 / 2.4556 / 2.4542 / 2.5031 / 2.4906 / 2.4512 / 2.5914 / 2.7412 / 2.8328 / 3.1282 / 2.6081
6-311++G** / 2.4114 / 2.4325 / 2.4341 / 2.4809 / 2.4695 / 2.4309 / 2.5654 / 2.7035 / 2.7977 / 3.0258 / 2.5752
3 / 6-31G* / 2.1775 / 2.2339 / 2.2591 / 2.3083 / 2.3052 / 2.2572 / 2.3932 / 2.5282 / 2.6007 / 2.8428 / 2.3906
6-31++G** / 2.1458 / 2.2033 / 2.2387 / 2.2862 / 2.2869 / 2.2411 / 2.3748 / 2.5092 / 2.5718 / 2.7910 / 2.3649
6-311++G** / 2.1175 / 2.1765 / 2.2192 / 2.2631 / 2.2662 / 2.2230 / 2.3504 / 2.4677 / 2.5400 / 2.6952 / 2.3319
4 / 6-31G* / 2.1067 / 2.1816 / 2.2379 / 2.2844 / 2.2939 / 2.2562 / 2.3904 / 2.5306 / 2.6023 / 2.8526 / 2.3737
6-31++G** / 2.0723 / 2.1486 / 2.2155 / 2.2598 / 2.2734 / 2.2385 / 2.3706 / 2.5107 / 2.5721 / 2.8000 / 2.3462
6-311++G** / 2.0405 / 2.1184 / 2.1940 / 2.2340 / 2.2506 / 2.2191 / 2.3455 / 2.4697 / 2.5407 / 2.7073 / 2.3120
5 / 6-31G* / 1.9934 / 2.0751 / 2.1914 / 2.2315 / 2.2766 / 2.2671 / 2.3981 / 2.5577 / 2.6454 / 2.9547 / 2.3591
6-31++G** / 1.9543 / 2.0442 / 2.1654 / 2.2032 / 2.2507 / 2.2446 / 2.3738 / 2.5332 / 2.6136 / 2.9031 / 2.3286
6-311++G** / 1.9294 / 2.0176 / 2.1433 / 2.1764 / 2.2258 / 2.2236 / 2.3483 / 2.4927 / 2.5816 / 2.8028 / 2.2942
7 / 6-31G* / 2.0707 / 2.1326 / 2.1623 / 2.2130 / 2.2119 / 2.1560 / 2.3010 / 2.4230 / 2.5202 / 2.8016 / 2.2992
6-31++G** / 2.0407 / 2.0974 / 2.1420 / 2.1878 / 2.1917 / 2.1417 / 2.2797 / 2.4045 / 2.4814 / 2.7214 / 2.2688
6-311++G** / 2.0208 / 2.0797 / 2.1279 / -- / 2.1766 / 2.1280 / 2.2601 / 2.3667 / 2.4526 / 2.6205 / 2.0233
10 / 6-31G* / 1.5401 / 1.6335 / 1.7360 / 1.8003 / 1.8652 / 1.8754 / 2.0525 / 2.3062 / 2.4669 / 3.0003 / 2.0276
6-31++G** / 1.5216 / 1.6103 / 1.7197 / 1.7816 / 1.8494 / 1.8640 / 2.0377 / 2.2959 / 2.4435 / 2.9445 / 2.0068
6-311++G** / 1.4904 / 1.5776 / 1.6905 / 1.7470 / 1.8160 / 1.8340 / 2.0039 / 2.2478 / 2.3931 / 2.8028 / 1.9603
11 / 6-31G* / 1.5620 / 1.6587 / 1.7544 / 1.8255 / 1.8722 / 1.8382 / 2.0388 / 2.1692 / 2.4036 / 2.8434 / 1.9966
6-31++G** / 1.5359 / 1.6258 / 1.7358 / 1.8004 / 1.8535 / 1.8299 / 2.0212 / 2.1861 / 2.3646 / 2.6864 / 1.9640
6-311++G** / 1.5218 / 1.6079 / 1.7217 / 1.7823 / 1.8377 / 1.8179 / 2.0025 / 2.1496 / 2.3278 / 2.5989 / 1.9368
12 / 6-31G* / 1.6751 / 1.6765 / 1.6367 / 1.6778 / 1.6552 / 1.5990 / 1.6887 / 1.7679 / 1.8131 / 1.9150 / 1.7105
6-31++G** / 1.6782 / 1.6812 / 1.6440 / 1.6860 / 1.6658 / 1.6100 / 1.6980 / 1.7785 / 1.8143 / 1.8948 / 1.7151
6-311++G** / 1.6714 / 1.6740 / 1.6362 / 1.6779 / 1.6578 / 1.6008 / 1.6851 / 1.7522 / 1.7943 / 1.8435 / 1.6993
13 / 6-31G* / 1.4685 / 1.5374 / 1.5595 / 1.6244 / 1.6226 / 1.5557 / 1.7073 / 1.8217 / 1.9295 / 2.1856 / 1.7012
6-31++G** / 1.4495 / 1.5205 / 1.5560 / 1.6180 / 1.6224 / 1.5608 / 1.7075 / 1.8224 / 1.9124 / 2.1319 / 1.6901
6-311++G** / 1.4294 / 1.5004 / 1.5430 / 1.6028 / 1.6106 / 1.5515 / 1.6920 / 1.7911 / 1.8844 / 2.0294 / 1.6635
16 / 6-31G* / 1.6787 / 1.6559 / 1.5651 / 1.5998 / 1.5483 / 1.4592 / 1.5291 / 1.5688 / 1.5362 / 1.3596 / 1.5501
6-31++G** / 1.6806 / 1.6652 / 1.5789 / 1.6159 / 1.5684 / 1.4808 / 1.5489 / 1.5909 / 1.5484 / 1.3469 / 1.5625
6-311++G** / 1.6715 / 1.6571 / 1.5711 / 1.6076 / 1.5599 / 1.4693 / 1.5364 / 1.5569 / 1.5367 / 1.3375 / 1.5504

“--”failed to convergence