III.G.1.a.

Comparison of levels of theory for F-O

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	1.2663 3
	PM3	1.3753 9
	PM6	1.4396 9
composite	G2	1.3532 7
	G3	1.5478 9
	G3B3	1.4199 9
	CBS-Q	1.5162 9

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	1.4424 9	1.6543 8	1.6543 8	1.6827 7	1.5330 9	1.3528 8	1.5709 9	1.5665 8	1.5382 9	1.3368 8	1.6563 6	1.5793 9	1.5223 9	1.3396 8	1.3380 7	1.3452 8	1.5899 9	1.3384 5
hartree fock	ROHF		1.4130 1	1.4130 1		1.3249 1	1.3249 1	1.3270 1	1.3100 1					1.3218 1	1.3125 1
density functional	LSDA	1.4506 7	1.4736 7	1.4736 7	1.4612 6	1.3909 6	1.3909 6	1.3968 6	1.3925 6	1.3927 6	1.3779 6			1.3921 6	1.3871 6		1.3895 6
	SVWN		1.4656 9			1.4110 8		1.4110 9
	BLYP	1.5739 9	1.5035 9	1.5035 9	1.5186 9	1.4552 9	1.4553 9	1.4414 8	1.4374 8	1.4643 9	1.4434 9			1.4604 9	1.4571 9		1.4760 6
	B1B95	1.3961 9	1.4639 9	1.4639 9	1.4978 9	1.4007 9	1.4035 9	1.4126 9	1.4287 9	1.4288 9	1.3910 9			1.4110 9	1.3980 9	1.3551 2	1.4071 9	1.3689 3	1.3507 2
	B3LYP	1.5842 9	1.4744 9	1.4745 9	1.5081 9	1.4198 9	1.4200 9	1.4306 9	1.4436 9	1.3975 3	1.4072 9	1.4324 6	1.4306 9	1.4017 8	1.3960 8	1.3899 5	1.4261 8	1.4216 8	1.3879 5
	B3LYPultrafine					1.4198 9		1.4739 4
	B3PW91	1.3930 3	1.4681 9	1.4681 9	1.4975 9	1.4084 9	1.4083 9	1.4160 9	1.4272 9	1.3840 3	1.3959 9			1.4141 9	1.3831 8		1.4255 6
	mPW1PW91	1.3869 3	1.4617 9	1.4514 3	1.5029 9	1.4005 9	1.3826 8	1.4103 9	1.4325 9	1.4330 9	1.3881 9			1.3832 8	1.3993 8		1.4221 6
	M06-2X					1.3858 9
	PBEPBE	1.4134 3	1.4915 9	1.4793 3	1.4801 3	1.4359 9	1.4359 9	1.4462 9	1.4430 9	1.4432 9	1.4242 9	1.4490 6		1.4248 7	1.4355 9	1.3873 2		1.4126 4	1.3820 2
	PBEPBEultrafine					1.4482 6		1.4550 1
	HSEh1PBE					1.4014 9
Moller Plesset perturbation	MP2FC	1.3647 3	1.4693 9	1.4520 9	1.4832 9	1.5540 9	1.4189 9	1.4070 9	1.3848 9	1.5343 9	1.3691 5		1.5300 9	1.3955 9	1.3796 8	1.3352 3	1.3973 7	1.3603 4	1.3336 3
	MP2FU	1.3647 3	1.4533 7	1.4382 3	1.4490 3	1.4214 9	1.4003 9	1.4243 9	1.3840 9	1.3700 3	1.3647 3			1.3933 7	1.3641 3	1.3338 3	1.4655 8		1.3334 2
	MP3					1.5399 9
	MP4		1.4568 3			1.4325 8			1.4701 2	1.3972 3					1.5587 8
	B2PLYP					1.4142 9		1.4216 9
Configuration interaction	CID		1.4361 3	1.4361 3	1.4357 3	1.3975 9			1.3560 5
Configuration interaction	CISD		1.4694 4	1.4611 3	1.4618 3	1.3871 9	1.4255 1		1.3610 3
Quadratic configuration interaction	QCISD		1.5059 9	1.4887 3	1.5059 3	1.4190 7	1.4204 3	1.4464 8	1.3981 7	1.4023 6	1.3800 2			1.4369 8	1.4090 7
Quadratic configuration interaction	QCISD(T)					1.3958 7			1.4042 2					1.4018 2	1.3859 2		1.4093 2	1.3882 2
Coupled Cluster	CCD		1.4476 3	1.4476 3	1.4516 3	1.4133 9	1.3863 3	1.3892 3	1.3789 4	1.3484 2	1.3424 2			1.4223 7	1.3439 2		1.3576 2	1.3417 2
	CCSD					1.4214 8			1.3866 2
	CCSD(T)		1.5260 1			1.4424 8	1.4274 4	1.4691 1	1.4005 2	1.4442 1		1.3501 1		1.4064 4	1.4181 7	1.3764 2	1.4113 4	1.3907 4	1.3753 2
	CCSD(T)=FULL					1.4010 2										1.3742 2			1.3726 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	2.1964 7	1.3564 8	2.1961 7	1.3556 8	2.1639 7	2.1664 7
density functional	B1B95	1.5192 6	1.4214 6
density functional	B3LYP	1.4593 8	1.4101 8	1.4599 8	1.4093 8	1.4613 8	1.4615 8
Moller Plesset perturbation	MP2FC	1.4727 8	1.4111 8	1.4709 8	1.4097 8	1.4756 8	1.4756 8

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.