III.G.1.a.

Comparison of levels of theory for H-S

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	1.3205 4
	PM3	1.3021 32
	PM6	1.2702 37
composite	G2	1.3289 27
	G3	1.3285 35
	G3B3	1.3536 32
	CBS-Q	1.3294 23
molecular mechanics	DREIDING	1.3599 3

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(D+d)Z	cc-pV(T+d)Z	aug-cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ	Sadlej_pVTZ
hartree fock	HF	1.3366 35	1.3544 35	1.3290 35	1.3566 35	1.3904 37	1.3297 35	1.3300 35	1.3338 35	1.3338 35	1.3303 35	1.3267 28	1.2801 38	1.3424 35	1.3326 35	1.3335 17	1.3424 35	1.3324 35	1.3339 16	1.3348 4	1.3301 12	1.3274 4	1.3394 4	1.3279 4	1.3431 2
hartree fock	ROHF	1.3648 2	1.3526 4	1.3327 4	1.3639 2	1.3336 5	1.3349 4	1.3357 4	1.3389 4	1.3455 2	1.3419 2			1.3489 4	1.3397 4	1.3436 2	1.3566 2	1.3460 2	1.3436 2		1.3301 1
density functional	LSDA	1.3715 34	1.3889 35	1.3629 34	1.3950 35	1.3639 35	1.3624 35	1.3627 35	1.3661 35	1.3627 35	1.3600 35			1.3718 34	1.3599 35	1.3813 3	1.3712 33	1.3708 9	1.3813 3	1.3649 4	1.3509 2
	SVWN		1.2961 33			1.3773 30		1.2788 33
	BLYP	1.3825 35	1.3921 34	1.3650 26	1.3971 35	1.3666 33	1.3642 35	1.3642 35	1.3683 26	1.3634 35	1.3613 35			1.3741 35	1.3597 35		1.3684 28			1.3675 4
	B1B95	1.3632 34	1.3674 34	1.3469 34	1.3763 34	1.3467 35	1.3462 34	1.3457 33	1.3503 34	1.3476 34	1.3451 34			1.3567 34	1.3444 34	1.3578 4	1.3541 33	1.3583 7	1.3576 4	1.3488 4	1.3407 4	1.3433 2	1.3574 2	1.3444 2
	B3LYP	1.3685 35	1.3785 35	1.3517 35	1.3830 35	1.3534 35	1.3520 35	1.3520 35	1.3550 35	1.3644 7	1.3498 33	1.3429 28	1.2930 38	1.3623 35	1.3494 34	1.3515 16	1.3637 21	1.3515 21	1.3513 16	1.3556 4	1.3464 12	1.3466 2	1.3624 2	1.3478 2	1.3584 2
	B3LYPultrafine					1.3533 34		1.3492 8
	B3PW91	1.3806 10	1.3769 35	1.3502 35	1.3796 35	1.3505 35	1.3494 35	1.3508 26	1.3540 34	1.3633 7	1.3481 34			1.3600 35	1.3488 35		1.3561 28			1.3533 4
	mPW1PW91	1.3772 10	1.3738 34	1.3520 10	1.3763 35	1.3476 35	1.3467 34	1.3468 35	1.3513 35	1.3488 35	1.3455 35			1.3574 35	1.3493 21		1.3551 31	1.3577 3		1.3507 4
	M06-2X					1.2669 33
	PBEPBE	1.3923 10	1.3900 35	1.3674 10	1.3995 10	1.3634 34	1.3614 35	1.3616 35	1.3661 35	1.3624 35	1.3597 34	1.3535 28		1.3714 34	1.3598 35	1.3731 4	1.3747 6	1.3593 17	1.3729 4	1.3651 4	1.3543 6	1.3590 2	1.3732 2	1.3602 2	1.3678 2
	PBEPBEultrafine					1.3610 28		1.3567 2
	HSEh1PBE					1.2666 32														1.3555 2
Moller Plesset perturbation	MP2FC	1.3686 10	1.3745 35	1.3411 35	1.3791 35	1.3435 35	1.3343 35	1.3349 35	1.3462 32	1.3383 35	1.3407 26		1.2834 38	1.3517 35	1.3404 31	1.3426 9	1.3563 21	1.3443 16	1.3439 8	1.3439 4	1.3366 12	1.3355 4	1.3483 4	1.3348 4	1.3579 2
	MP2FU	1.3768 7	1.3750 21	1.3488 7	1.3828 7	1.3435 35	1.3341 26	1.3345 26	1.3462 35	1.3481 7	1.3487 7			1.3523 19	1.3440 11	1.3433 7	1.3534 12	1.3434 8	1.3450 6	1.3419 4	1.3332 12	1.3307 4	1.3476 4	1.3328 4
	ROMP2	1.3821 2	1.3804 2	1.3496 2	1.3838 2	1.3505 2	1.3441 2	1.3449 2	1.3549 2	1.3502 2	1.3535 2			1.3647 2	1.3543 2	1.3525 2	1.3684 2	1.3551 2	1.3529 2
	MP3					1.3470 35														1.3452 4
	MP4		1.3843 13			1.3523 17			1.3518 9	1.3525 7					1.3482 16					1.3480 4
	B2PLYP					1.2680 33		1.2655 33												1.3518 2
Configuration interaction	CID		1.3855 7	1.3525 7	1.3895 7	1.3439 26			1.3515 16						1.3369 6
Configuration interaction	CISD		1.3846 13	1.3529 7	1.3914 7	1.3443 26			1.3591 7						1.3375 6
Quadratic configuration interaction	QCISD		1.3838 30	1.3710 13	1.3944 7	1.4030 21	1.3423 13	1.3417 15	1.3550 21	1.3461 14	1.3545 7			1.3594 17	1.3477 15		1.3675 3			1.3477 4	1.3375 7
Quadratic configuration interaction	QCISD(T)					1.3541 17	1.3370 6	1.3376 6	1.3540 9					1.3626 13	1.3507 13		1.3747 4	1.3605 4			1.3376 2
Coupled Cluster	CCD		1.3853 13	1.3552 7	1.3921 7	1.3501 28	1.3415 13	1.3417 13	1.3553 16	1.3519 7	1.3538 7			1.3584 17	1.3479 13		1.3657 9	1.3510 6		1.3467 4	1.3376 4		1.3498 2	1.3357 2
	CCSD					1.3518 16	1.3365 6	1.3363 6	1.3515 9					1.3566 9	1.3444 9
	CCSD(T)		1.3815 2			1.3515 13	1.3377 10	1.3376 6	1.3540 9	1.3392 2		1.3437 2		1.3618 15	1.3498 15	1.3465 1	1.3670 11	1.3531 11	1.3520 4	1.3496 4	1.3430 10	1.3407 4	1.3539 4	1.3398 4
	CCSD(T)=FULL					1.3646 10								1.3597 6	1.3443 8	1.3445 1	1.3606 8	1.3396 5	1.3442 1	1.3474 4	1.3374 6	1.3362 4	1.3531 4	1.3380 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	1.3644 35	1.3397 35	1.3692 35	1.3400 35	1.3552 35	1.3542 35
density functional	B1B95	1.3898 28	1.3612 28	1.3936 3	1.3600 3	1.3812 3	1.3705 3
density functional	B3LYP	1.3939 35	1.3649 35	1.3966 35	1.3629 34	1.3829 35	1.3779 35
Moller Plesset perturbation	MP2FC	1.3881 35	1.3556 35	1.3920 35	1.3540 35	1.3751 35	1.3737 35

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.