III.G.1.a.

Comparison of levels of theory for O-B

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	1.2423 5
semi-empirical	PM6	1.2590 15
composite	G2	1.2472 13
	G3	1.2473 13
	G3B3	1.2647 13
	CBS-Q	1.2453 13

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
hartree fock	HF	1.2497 10	1.2701 13	1.2701 13	1.2616 13	1.2472 13	1.2470 13	1.2475 13	1.2418 13	1.2420 13	1.2420 13	1.2039 6	1.2484 15	1.2465 13	1.2437 13	1.2535 11	1.2750 13	1.2440 13	1.2524 9
hartree fock	ROHF	1.1885 2	1.2474 4	1.2474 4	1.2256 2	1.2232 4	1.2231 4	1.2225 4	1.2161 4	1.1972 2	1.1983 2	1.1780 1		1.2213 4	1.2186 4	1.2150 1	1.2043 2	1.1994 2	1.2142 1
density functional	LSDA	1.2830 12	1.2898 12	1.2898 12	1.2824 12	1.2693 12	1.2692 12	1.2698 12	1.2633 12	1.2635 12	1.2638 12			1.2689 12	1.2650 12	1.2312 1	1.2696 12	1.2536 3	1.2301 1
	SVWN		1.2864 11			1.2642 9		1.2642 11
	BLYP	1.2999 10	1.2992 13	1.2992 13	1.2921 13	1.3681 13	1.2772 13	1.2782 13	1.2715 13	1.2716 13	1.2716 13			1.2766 13	1.2731 13		1.2377 6
	B1B95	1.2744 13	1.2833 13	1.2833 13	1.2756 13	1.2612 13	1.2617 13	1.2621 13	1.2561 13	1.2563 13	1.2568 13			1.2612 13	1.2569 13	1.2080 2	1.2671 12	1.2910 7	1.2075 2
	B3LYP	1.2786 13	1.2865 13	1.2865 13	1.2787 13	1.2647 13	1.2646 13	1.2653 13	1.2588 13	1.2930 7	1.2592 13	1.2181 6	1.2644 15	1.3544 13	1.2606 13	1.2713 9	1.2650 13	1.2609 13	1.2715 9
	B3LYPultrafine					1.2647 13
	B3PW91	1.3102 7	1.2866 13	1.2866 13	1.2784 13	1.3546 13	1.2641 13	1.2644 13	1.2585 13	1.2924 7	1.2592 13			1.2636 13	1.2601 13		1.2252 6
	mPW1PW91	1.2921 10	1.2840 13	1.3149 7	1.2758 13	1.2617 13	1.2615 13	1.2619 13	1.2560 13	1.2563 13	1.2567 13			1.2610 13	1.2577 13		1.2333 8	1.2610 2
	M06-2X					1.2593 11
	PBEPBE	1.3242 7	1.2990 13	1.3298 7	1.3240 7	1.2763 13	1.2761 13	1.2766 13	1.2705 13	1.2707 13	1.2711 13	1.2301 6		1.2760 13	1.2720 13	1.2235 2	1.2794 2	1.2437 8	1.2230 2
	PBEPBEultrafine					1.2373 6
	HSEh1PBE					1.2622 11
Moller Plesset perturbation	MP2FC	1.3137 7	1.3043 13	1.3043 13	1.3011 13	1.2781 13	1.2779 13	1.2801 13	1.2701 13	1.2705 13	1.2680 11		1.2739 15	1.2784 13	1.2735 13	1.2421 5	1.2840 13	1.2433 6	1.2433 5
	MP2FU	1.3137 7	1.3041 13	1.3343 7	1.3330 7	1.3666 13	1.2763 13	1.2784 13	1.2689 13	1.3012 7	1.2948 7			1.2777 13	1.3004 7	1.2386 5	1.3821 12	1.2607 3	1.2481 4
	ROMP2	1.2279 1	1.2851 1	1.2851 1	1.2834 1	1.2563 1	1.2563 1	1.2550 1	1.2423 1	1.2423 1	1.2442 1			1.2543 1	1.2476 1	1.2439 1	1.2599 1	1.2503 1	1.2446 1
	MP3					1.2635 13
	MP4	1.2530 1	1.3538 7			1.3791 13			1.2160 2	1.3202 7	1.2505 1				1.2567 10
	B2PLYP					1.2693 11		1.2699 11
Configuration interaction	CID	1.2153 1	1.3160 7	1.3160 7	1.3133 7	1.3513 13		1.2394 1	1.2645 9	1.2281 1	1.2299 1			1.2395 1	1.2313 1
Configuration interaction	CISD	1.2219 1	1.3087 8	1.3196 7	1.3165 7	1.3808 11	1.2047 1	1.2452 1	1.2866 7	1.2308 1	1.2319 1			1.2423 1	1.2333 1
Quadratic configuration interaction	QCISD	1.2291 1	1.2992 13	1.3289 7	1.3272 7	1.3628 13	1.2933 8	1.2864 9	1.2646 13	1.2252 8	1.2423 4			1.2841 11	1.2384 5		1.2764 2	1.2672 2
Quadratic configuration interaction	QCISD(T)	1.2345 1				1.2531 8			1.2115 2	1.2429 1	1.2445 1			1.2594 4	1.2516 4		1.2470 2	1.2347 2
Coupled Cluster	CCD	1.2179 1	1.3214 7	1.3214 7	1.3202 7	1.4093 9	1.2990 7	1.3004 7	1.2703 9	1.2350 4	1.2345 4			1.3861 11	1.2376 4		1.2489 4	1.2393 4
	CCSD					1.3862 8			1.2032 2					1.2687 2	1.2633 2
	CCSD(T)	1.2321 1	1.2517 1			1.3727 9	1.2457 4	1.2209 1	1.2095 2	1.2265 2	1.2435 1	1.2086 1		1.2568 4	1.2424 5	1.2446 4	1.2615 4	1.2517 4	1.2456 4
	CCSD(T)=FULL					1.2685 6								1.2733 2	1.2645 2	1.2413 4	1.2784 2	1.2656 2	1.2210 2

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	1.2686 13	1.2547 13	1.2658 13	1.2500 13	1.2673 13	1.2670 13
density functional	B1B95	1.2486 6	1.2334 6
density functional	B3LYP	1.2999 11	1.2750 13	1.2862 13	1.2693 13	1.2853 13	1.2852 13
Moller Plesset perturbation	MP2FC	1.3129 13	1.2871 13	1.3065 13	1.2811 13	1.3093 13	1.3086 13

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.