III.G.1.a.

Comparison of levels of theory for B-H

Click on an entry for a histogram of the values.
The subscript refers to how many bonds of that type have been calculated.

average calculated bond lengths (Å)

Methods with predefined basis sets
semi-empirical	AM1	1.1350 11
semi-empirical	PM6	1.2000 40
composite	G2	1.2583 43
	G3	1.2583 43
	G3B3	1.2631 43
	CBS-Q	1.2635 43

average calculated bond lengths (Å)

Methods with standard basis sets
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ
hartree fock	HF	1.2359 41	1.2598 43	1.2599 43	1.2603 43	1.2576 46	1.2594 43	1.2573 43	1.2625 43	1.2603 43	1.2596 43	1.2130 18	1.2540 50	1.2704 43	1.2579 43	1.2586 39	1.2661 43	1.2564 43	1.2614 37	1.1705 2	1.1975 3	1.1871 3
hartree fock	ROHF		1.1854 2	1.1854 2		1.2230 3	1.1855 2	1.1845 2	1.1877 2					1.1957 2	1.1840 2
density functional	LSDA	1.2465 42	1.2748 42	1.2749 42	1.2750 42	1.2725 42	1.2712 42	1.2703 42	1.2707 42	1.2685 42	1.2702 42			1.2837 42	1.2662 42	1.2170 3	1.2774 42	1.3580 13	1.2120 3
	SVWN		1.2322 34			1.2313 34		1.2292 34
	BLYP	1.2607 41	1.2729 43	1.2730 43	1.2740 43	1.2718 43	1.2698 43	1.2684 43	1.2684 43	1.2657 43	1.2683 43			1.2825 43	1.2629 43		1.2316 18
	B1B95	1.2513 39	1.2678 39	1.2680 39	1.2679 39	1.2658 39	1.2653 39	1.2632 39	1.2648 39	1.2625 39	1.2638 39			1.2759 39	1.2597 39	1.2207 5	1.2723 31	1.3007 20	1.2134 5
	B3LYP	1.2470 43	1.2759 43	1.2655 43	1.2662 43	1.2642 43	1.2627 43	1.2581 46	1.2622 43	1.2911 25	1.2615 43	1.2136 18	1.2538 50	1.2751 43	1.2570 43	1.2624 37	1.2682 43	1.2561 43	1.2677 34	1.1745 2	1.2031 3	1.1882 3
	B3LYPultrafine					1.2642 43		1.2312 12
	B3PW91	1.2719 25	1.2680 43	1.2681 43	1.2678 43	1.2662 43	1.2649 43	1.2634 43	1.2652 43	1.2941 25	1.2642 43			1.2762 43	1.2606 43		1.2278 18
	mPW1PW91	1.2612 27	1.2662 43	1.2882 33	1.2660 43	1.2645 43	1.2633 43	1.2618 43	1.2639 43	1.2618 43	1.2627 43			1.2745 43	1.2596 43		1.2922 28	1.3976 10
	M06-2X	1.5321 6	1.5405 6	1.5405 6	1.5440 6	1.2673 40	1.5299 6	1.5302 6	1.5317 6	1.5278 6	1.5275 6			1.5448 6	1.5233 6		1.5387 6	1.5232 6
	PBEPBE	1.2801 25	1.2761 43	1.3088 25	1.3097 25	1.2744 43	1.2728 43	1.2715 43	1.2724 43	1.2702 43	1.2718 43	1.2241 18		1.2845 43	1.2679 43	1.2313 5	1.4203 10	1.2898 28	1.2247 5
	PBEPBEultrafine					1.2306 18
	HSEh1PBE	1.5377 6	1.5492 6	1.5492 6	1.5497 6	1.2767 36	1.5363 6	1.5365 6	1.5404 6	1.5364 6	1.5355 6			1.5531 6	1.5320 6		1.5476 6	1.5319 6
Moller Plesset perturbation	MP2FC	1.2705 25	1.2662 43	1.2663 43	1.2684 43	1.2597 43	1.2536 43	1.2526 43	1.2626 43	1.2594 43	1.2558 43		1.2507 50	1.2741 43	1.2549 43	1.3059 19	1.2701 43	1.2676 34	1.3253 16	1.1751 2	1.2031 3	1.1867 3
	MP2FU	1.2703 25	1.2659 43	1.2881 33	1.2908 33	1.2590 43	1.2523 43	1.2513 43	1.2619 43	1.2896 25	1.2836 25			1.2731 43	1.2691 33	1.3017 19	1.2818 27	1.3438 13	1.3274 15	1.1697 2	1.2024 3	1.1849 3
	MP3					1.2618 43
	MP4		1.2884 36			1.2647 43			1.1985 8	1.3082 22					1.2763 33
	B2PLYP	1.5372 6	1.5452 6	1.5452 6	1.5478 6	1.2677 40	1.5299 6	1.2640 40	1.5368 6	1.5328 6	1.5303 6			1.5520 6	1.5098 6		1.5459 6	1.5291 6
Configuration interaction	CID		1.2917 33	1.2917 33	1.2945 33	1.2617 43			1.2689 41						1.1951 6
Configuration interaction	CISD		1.2772 40	1.2924 33	1.2951 33	1.2624 43	1.1630 1		1.2872 33						1.1956 6
Quadratic configuration interaction	QCISD		1.2733 43	1.2829 39	1.2985 33	1.2651 43	1.2623 40	1.2552 43	1.2688 43	1.2732 37	1.3181 19			1.2809 39	1.2855 29		1.4170 10	1.3979 10
Quadratic configuration interaction	QCISD(T)					1.2809 29	1.1948 6	1.1941 6	1.1997 8					1.3217 21	1.3001 21		1.2357 5	1.2193 5
Coupled Cluster	CCD		1.2817 39	1.2944 33	1.2975 33	1.2640 43	1.2636 39	1.2625 39	1.2714 41	1.3226 19	1.3165 19			1.2800 39	1.2979 21		1.3554 15	1.3378 15			1.2063 3	1.1899 3
	CCSD					1.2887 24	1.1941 6	1.1976 4	1.1987 8					1.3433 16	1.3221 16
	CCSD(T)		1.2614 9	1.2616 8	1.2636 8	1.2752 37	1.2134 18	1.2246 14	1.2300 16	1.2401 1		1.2497 9		1.3074 29	1.2866 29	1.3697 12	1.3122 26	1.3147 18	1.4550 8		1.2072 3	1.1911 3
	CCSD(T)=FULL					1.3071 21								1.3715 13	1.3432 13	1.3650 12	1.4168 10	1.3923 10	1.4493 8		1.2066 3	1.1893 3

average calculated bond lengths (Å)

Methods with effective core potentials (select basis sets)
		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD
hartree fock	HF	1.2750 43	1.2689 43	1.2717 43	1.2624 43	1.2660 43	1.2659 43
density functional	B1B95	1.2329 18	1.2304 18
density functional	B3LYP	1.2804 43	1.2752 43	1.2775 43	1.2686 43	1.2694 43	1.2696 43
Moller Plesset perturbation	MP2FC	1.2874 43	1.2713 43	1.2816 43	1.2671 40	1.2765 43	1.2763 43

For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.