III.G.1.a.

Comparison of levels of theory for F-C

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	1.4480 43
	PM3	1.3339 94
	PM6	1.3366 135
composite	G2	1.3137 103
	G3	1.3178 112
	G3B3	1.3398 111
	CBS-Q	1.3159 105

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	Sadlej_pVTZ
hartree fock	HF	1.3610 114	1.3484 121	1.3495 121	1.3611 121	1.3174 122	1.3175 121	1.3184 121	1.3123 121	1.3113 115	1.3059 115	1.3086 66	1.3123 169	1.3166 121	1.3094 121	1.3015 40	1.3199 115	1.3101 111	1.2912 29	1.3551 10	1.2874 5	1.2774 5	1.3132 14
hartree fock	ROHF	1.3369 10	1.3383 22	1.3310 21	1.3439 17	1.3051 22	1.3051 22	1.3043 22	1.2904 21	1.3011 18	1.2926 10			1.3041 22	1.2946 22	1.2768 11	1.2955 14	1.2831 14	1.2507 11
density functional	LSDA	1.3755 117	1.3566 117	1.3567 117	1.3699 115	1.3286 115	1.3286 115	1.3331 115	1.3270 115	1.3272 115	1.3191 115			1.3292 115	1.3252 115	1.2831 8	1.3334 109	1.3079 20	1.2992 6
	SVWN		1.3559 107			1.3289 105		1.3328 107
	BLYP	1.4023 116	1.3830 123	1.3849 116	1.4007 122	1.3574 123	1.3574 123	1.3645 123	1.3578 116	1.3564 117	1.3452 117			1.3585 123	1.3552 123		1.3636 49
	B1B95	1.3780 116	1.3623 121	1.3625 121	1.3759 121	1.3279 117	1.3327 121	1.3363 121	1.3303 121	1.3289 116	1.3222 109			1.3328 121	1.3273 121	1.2894 11	1.3372 107	1.3147 35	1.2824 11
	B3LYP	1.3860 116	1.3691 118	1.3687 121	1.3832 121	1.3407 120	1.3407 121	1.3455 121	1.3390 118	1.3388 68	1.3296 114	1.3321 48	1.3410 169	1.3412 121	1.3368 121	1.3282 34	1.3472 97	1.3363 85	1.3176 29	1.3823 10	1.3129 5	1.3034 5	1.3421 14
	B3LYPultrafine					1.3397 106		1.3661 23
	B3PW91	1.3825 68	1.3652 114	1.3663 114	1.3799 114	1.3365 114	1.3365 114	1.3409 107	1.3340 114	1.3338 61	1.3255 108			1.3367 114	1.3319 114		1.3389 49
	mPW1PW91	1.3770 77	1.3614 121	1.3640 81	1.3757 121	1.3330 121	1.3327 121	1.3361 121	1.3300 121	1.3292 115	1.3220 115			1.3327 121	1.3290 101		1.3336 58	1.3199 10
	M06-2X	1.3829 5	1.3601 5	1.3624 5	1.3712 5	1.3379 114	1.3303 5	1.3348 5	1.3288 5	1.3288 5	1.3236 5			1.3304 5	1.3280 5		1.3336 2	1.3266 2
	PBEPBE	1.3921 75	1.3766 120	1.3796 75	1.3942 72	1.3490 120	1.3490 120	1.3545 120	1.3478 120	1.3473 115	1.3381 115	1.3417 44		1.3506 117	1.3460 120	1.3075 11	1.3651 16	1.3549 44	1.2986 11				1.3471 14
	PBEPBEultrafine					1.3476 66
	HSEh1PBE	1.3879 5	1.3602 5	1.3626 5	1.3755 5	1.3324 107	1.3319 5	1.3372 5	1.3302 5	1.3303 5	1.3247 5			1.3326 5	1.3286 5		1.3360 2	1.3262 4
Moller Plesset perturbation	MP2FC	1.3783 75	1.3750 121	1.3759 121	1.4003 121	1.3456 121	1.3451 120	1.3509 121	1.3349 121	1.3336 115	1.3274 81		1.3380 169	1.3402 121	1.3335 95	1.3025 6	1.3567 87	1.3213 30	1.2509 3	1.3780 10	1.3108 5	1.2993 5	1.3428 14
	MP2FU	1.3784 67	1.3773 101	1.3783 79	1.4026 79	1.3440 121	1.3443 114	1.3502 114	1.3339 121	1.3335 68	1.3276 64			1.3408 101	1.3311 79	1.2969 5	1.3350 35	1.2995 14	1.2377 2	1.3750 10	1.3100 5	1.2973 5
	ROMP2	1.3432 11	1.3469 11	1.3469 11	1.3685 11	1.3144 11	1.3141 11	1.3168 11	1.3005 11	1.3003 11	1.2961 11			1.3084 11	1.2982 11	1.3037 5	1.3186 11	1.3059 5	1.2483 5
	MP3					1.3364 110
	MP4	1.3752 6	1.3836 71	1.3625 2	1.3771 2	1.3519 84			1.3290 3	1.3408 44	1.3269 6				1.3229 37
	B2PLYP	1.3918 5	1.3672 5	1.3692 5	1.3874 5	1.3414 108	1.3394 5	1.3456 114	1.3301 5	1.3301 5	1.3122 2			1.3390 5	1.3356 2		1.3095 2	1.3396 2
Configuration interaction	CID	1.3970 2	1.3674 75	1.3704 62	1.3902 62	1.3320 116		1.4621 1	1.3254 68	1.3636 2	1.3119 6			1.4750 1	1.4372 1
Configuration interaction	CISD	1.3982 2	1.3705 66	1.3720 62	1.3921 62	1.3341 102		1.4858 1	1.3272 62	1.3664 2	1.3130 6			1.4803 1	1.4408 1
Quadratic configuration interaction	QCISD	1.3839 14	1.3775 102	1.3823 65	1.4046 69	1.3474 95	1.3482 69	1.3560 72	1.3367 89	1.3319 88	1.3344 36			1.3369 73	1.3273 43		1.3487 9	1.3277 9
Quadratic configuration interaction	QCISD(T)	1.4550 1	1.4204 5			1.3518 64	1.3324 1	1.3379 1	1.3262 4	1.3464 12	1.4650 1			1.3412 31	1.3304 25		1.3333 9	1.2689 5
Coupled Cluster	CCD	1.3834 14	1.3760 69	1.3777 65	1.3989 69	1.3425 109	1.3449 66	1.3479 75	1.3325 72	1.3315 41	1.3306 36			1.3324 75	1.3265 41		1.3363 21	1.3052 16			1.3071 5	1.2936 5
	CCSD		1.4162 5			1.3441 71	1.3282 1	1.3336 1	1.3208 4	1.3301 11				1.3460 17	1.3187 15
	CCSD(T)	1.4543 1	1.4066 6			1.3484 86	1.3411 9	1.3194 2	1.3250 4	1.3406 13	1.4636 1	1.2739 1		1.3405 34	1.3212 30	1.3120 4	1.3402 19	1.3028 13	1.2692 2		1.3158 3	1.3024 5
	CCSD(T)=FULL					1.3495 19								1.3335 11	1.3229 12	1.2891 2	1.3496 5	1.3168 3	1.2644 2		1.3150 3	1.3004 5

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	1.3702 121	1.3221 109	1.3688 121	1.3217 109	1.3668 121	1.3669 121
density functional	B1B95	1.3903 65	1.3449 65	1.4037 1	1.3490 1	1.4016 1	1.4015 1
density functional	B3LYP	1.4005 121	1.3509 109	1.3993 121	1.3510 109	1.3930 121	1.3929 121
Moller Plesset perturbation	MP2FC	1.4208 121	1.3521 109	1.4177 121	1.3515 109	1.4155 121	1.4155 121

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.