III.G.1.a.

Comparison of levels of theory for F-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	1.2317 8
semi-empirical	PM6	1.3348 25
composite	G2	1.3411 25
	G3	1.3412 25
	G3B3	1.3563 25
	CBS-Q	1.3546 20

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-pCVDZ	cc-pCVTZ
hartree fock	HF	1.3432 25	1.3649 25	1.3649 25	1.3801 25	1.3413 25	1.3412 25	1.3249 25	1.3372 25	1.3372 25	1.3305 25	1.2910 10	1.3239 22	1.3486 25	1.3291 25	1.3190 14	1.3357 21	1.3149 25	1.3044 9	1.2985 4	1.2825 4
hartree fock	ROHF	1.3589 6	1.3903 9	1.3903 9	1.4058 9	1.3691 9	1.3691 9	1.3320 9	1.3642 9	1.3642 9	1.3400 6			1.3753 9	1.3532 9	1.3405 9	1.3398 9	1.3224 9	1.3347 6
density functional	LSDA	1.3677 23	1.3687 23	1.3687 23	1.3814 23	1.3502 23	1.3502 23	1.3421 23	1.3492 23	1.3492 23	1.3409 23			1.3557 23	1.3447 23	1.3235 6	1.3479 23	1.3396 9	1.3114 6
	SVWN		1.3517 16			1.3268 15		1.3322 16
	BLYP	1.3852 25	1.3864 25	1.3864 25	1.4022 25	1.3694 25	1.3691 25	1.3593 25	1.3679 25	1.3679 25	1.3582 25			1.3741 25	1.3631 25		1.3406 10
	B1B95	1.3549 21	1.3643 21	1.3643 21	1.3780 21	1.3420 21	1.3427 21	1.3271 21	1.3393 21	1.3394 21	1.3329 21			1.3481 21	1.3325 21	1.3307 8	1.3326 21	1.3292 8	1.2858 5
	B3LYP	1.3696 25	1.3752 25	1.3752 25	1.3900 25	1.3563 25	1.3563 25	1.3454 25	1.3543 25	1.3811 15	1.3460 25	1.3097 10	1.3445 22	1.3618 25	1.3494 25	1.3476 12	1.3545 21	1.3394 21	1.3216 12	1.3129 4	1.3140 3
	B3LYPultrafine					1.3563 25		1.3253 2
	B3PW91	1.3978 15	1.3754 25	1.3754 25	1.3899 25	1.3554 25	1.3557 25	1.3434 25	1.3531 25	1.3798 15	1.3455 25			1.3614 25	1.3477 25		1.3267 10
	mPW1PW91	1.3940 15	1.3726 25	1.3896 16	1.3868 25	1.3528 25	1.3528 25	1.3402 25	1.3500 25	1.3501 25	1.3427 25			1.3586 25	1.3499 21		1.3435 13	1.3978 3
	M06-2X					1.3481 19
	PBEPBE	1.4106 15	1.3843 25	1.4067 15	1.4253 15	1.3658 25	1.3658 25	1.3553 25	1.3704 21	1.3642 25	1.3557 25	1.3194 10		1.3717 25	1.3589 25	1.3321 8	1.4197 3	1.3477 9	1.3115 8
	PBEPBEultrafine					1.3251 10
	HSEh1PBE					1.3367 16
Moller Plesset perturbation	MP2FC	1.3847 15	1.3812 25	1.3812 25	1.4064 25	1.3626 25	1.3629 25	1.3514 25	1.3545 25	1.3544 25	1.3604 12		1.3451 22	1.3676 25	1.3457 19	1.3437 6	1.3653 21	1.3359 6	1.3296 6	1.3180 4	1.3023 4
	MP2FU	1.3846 15	1.3861 21	1.3983 16	1.4269 16	1.3605 25	1.3669 21	1.3526 21	1.3539 25	1.3802 15	1.3763 9			1.3730 21	1.3671 10	1.3402 6	1.3636 9	1.4002 3	1.3385 5	1.3171 4	1.3002 4
	ROMP2	1.3906 9	1.4112 9	1.4112 9	1.4414 9	1.3950 9	1.3950 9	1.3607 9	1.3861 9	1.3861 9	1.3780 9			1.3992 9	1.3644 6	1.3551 6	1.3733 9	1.3199 3
	MP3					1.3566 25
	MP4		1.4027 16			1.3702 22				1.3843 15					1.3479 19
	B2PLYP					1.3408 16		1.3418 16
Configuration interaction	CID		1.3916 16	1.3916 16	1.4166 16	1.3518 25			1.3520 20
Configuration interaction	CISD		1.3931 16	1.3931 16	1.4183 16	1.3527 25			1.3635 16
Quadratic configuration interaction	QCISD		1.3819 25	1.3992 16	1.4276 16	1.3615 25	1.3818 16	1.3570 18	1.3529 25	1.3590 21	1.3802 9			1.3532 11	1.3346 9		1.4242 3	1.4008 3
Quadratic configuration interaction	QCISD(T)					1.3689 22			1.3224 4					1.3875 11	1.3649 5		1.3334 8	1.2685 2
Coupled Cluster	CCD		1.3955 16	1.3955 16	1.4230 16	1.3582 25	1.3785 16	1.3564 16	1.3586 20	1.3757 15	1.3777 9			1.3655 14	1.3590 5		1.3512 11	1.3430 5		1.3144 4	1.2970 4
	CCSD					1.3705 19								1.4266 3	1.4051 3
	CCSD(T)		1.3200 1			1.3616 16	1.3272 6	1.2908 1	1.3217 4	1.2735 1		1.2665 1		1.3687 15	1.3368 9	1.3583 5	1.3521 15	1.3269 9	1.2581 2	1.3189 4	1.3017 4
	CCSD(T)=FULL					1.3529 9								1.3681 7	1.3434 7	1.2856 2	1.3837 6	1.3497 6	1.2534 2	1.3180 4	1.2997 4

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	1.3658 22	1.3319 22	1.3636 22	1.3390 25	1.3839 25	1.3907 22
density functional	B1B95	1.3484 10	1.3190 10
density functional	B3LYP	1.3929 25	1.3547 25	1.3917 25	1.3538 25	1.3968 25	1.3967 25
Moller Plesset perturbation	MP2FC	1.4103 25	1.3621 25	1.4068 25	1.3609 25	1.4172 25	1.4169 25

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.