III.G.1.a.

Comparison of levels of theory for N-F

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	1.3141 12
	PM3	1.3429 26
	PM6	1.3927 30
composite	G2	1.3424 24
	G3	1.3432 27
	G3B3	1.4162 30
	CBS-Q	1.3338 27

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	1.4200 30	1.4324 30	1.4323 30	1.4180 30	1.3668 30	1.3668 30	1.3781 30	1.3614 30	1.3613 30	1.3574 30	1.3239 14	1.3713 30	1.3640 30	1.3657 30	1.3977 19	1.3813 29	1.3771 29	1.4076 16	1.3452 2	1.3386 2
hartree fock	ROHF	1.4074 8	1.4911 13	1.4911 13	1.4693 11	1.4004 16	1.4183 13	1.4316 14	1.4167 13	1.4369 11	1.3540 8			1.4063 14	1.4157 14	1.4526 11	1.4612 11	1.4585 11	1.4577 11
density functional	LSDA	1.4494 28	1.4653 28	1.4653 28	1.4618 28	1.4050 28	1.4050 28	1.4117 28	1.4059 28	1.4059 28	1.3935 28		1.1855 1	1.4056 28	1.4036 28	1.3986 9	1.4171 27	1.4450 13	1.3964 8
	SVWN		1.4394 27			1.3814 24	1.1976 1	1.3804 27	1.1862 1	1.1862 1	1.1905 1			1.1922 1	1.1847 1
	BLYP	1.4817 30	1.5028 30	1.5027 30	1.5076 30	1.4505 30	1.4505 30	1.4617 30	1.4539 30	1.4539 30	1.4384 30		1.2026 1	1.4518 30	1.4530 30		1.4440 14
	B1B95	1.4419 30	1.4609 30	1.4609 30	1.4584 30	1.3969 30	1.3988 30	1.4072 30	1.3991 30	1.3991 30	1.3901 30		1.1807 1	1.4010 30	1.3959 30	1.3747 12	1.4095 29	1.4315 15	1.3687 11
	B3LYP	1.4534 30	1.4720 30	1.4719 30	1.4716 30	1.4160 30	1.4160 30	1.4236 30	1.4157 30	1.4317 16	1.4040 30	1.3938 14	1.4163 30	1.4162 30	1.4147 30	1.4385 16	1.4265 26	1.3888 23	1.4378 16	1.4158 2	1.4176 2
	B3LYPultrafine					1.4160 30		1.4193 3
	B3PW91	1.4638 16	1.4649 30	1.4648 30	1.4631 30	1.4066 30	1.4066 30	1.4129 30	1.4050 30	1.4224 16	1.3955 30		1.1846 1	1.4066 30	1.4041 30		1.3905 14
	mPW1PW91	1.4583 16	1.4591 30	1.4674 16	1.4560 30	1.3979 30	1.3979 30	1.4054 30	1.3967 30	1.3968 30	1.3883 30		1.1823 1	1.3990 30	1.3941 27		1.4317 17	1.6579 3
	M06-2X	1.2824 1	1.2382 1	1.2363 1	1.2178 1	1.3636 27	1.1905 1	1.1911 1	1.1816 1	1.1816 1	1.1846 1		1.1819 1	1.1848 1	1.1820 1
	PBEPBE	1.4851 16	1.4905 30	1.4981 16	1.4967 16	1.4336 30	1.4336 30	1.4418 30	1.4328 30	1.4329 30	1.4218 30	1.4130 14	1.1968 1	1.4389 22	1.4333 30	1.4070 12	1.6099 4	1.4592 15	1.4041 12
	PBEPBEultrafine					1.4136 14
	HSEh1PBE	1.2887 1	1.2346 1	1.2320 1	1.2188 1	1.3754 26	1.1920 1	1.1922 1	1.1821 1	1.1821 1	1.1856 1		1.1821 1	1.1859 1	1.1818 1
Moller Plesset perturbation	MP2FC	1.4405 16	1.4656 30	1.4655 30	1.4583 27	1.4093 30	1.4092 30	1.4258 30	1.4096 27	1.4095 27	1.3872 26		1.4061 30	1.4031 30	1.3923 27	1.4388 14	1.4259 26	1.4260 16	1.5294 9	1.4313 2	1.4229 2
	MP2FU	1.4405 16	1.4595 27	1.4595 16	1.4630 16	1.4081 30	1.4081 30	1.4245 30	1.4085 27	1.4307 13	1.3944 16		1.1913 1	1.3985 27	1.4001 16	1.4363 14	1.4512 15	1.4440 13	1.4769 11	1.4306 2	1.4208 2
	ROMP2	1.4878 11	1.5000 11	1.5001 11	1.4652 8	1.4613 11	1.4613 11	1.4885 11	1.4514 11	1.4514 11	1.4426 11			1.4574 11	1.5199 8	1.3897 8	1.4850 11	1.4656 5
	MP3					1.3973 30
	MP4		1.4783 16			1.4057 21			1.3213 1	1.4497 13					1.4355 18
	B2PLYP	1.3059 1	1.2570 1	1.2548 1	1.2354 1	1.3898 27	1.2037 1	1.3997 27	1.1925 1	1.1925 1	1.1948 1		1.1923 1	1.1963 1	1.1909 1
Configuration interaction	CID		1.4547 16	1.4545 16	1.4108 13	1.3856 30			1.4149 14
Configuration interaction	CISD		1.4620 16	1.4618 16	1.4189 13	1.3900 28			1.3954 16
Quadratic configuration interaction	QCISD		1.4905 30	1.5016 16	1.4602 13	1.4140 27	1.4316 16	1.4388 20	1.3995 27	1.4014 25	1.4107 16		1.1921 1	1.4120 23	1.4075 21		1.5380 6	1.3642 3
Quadratic configuration interaction	QCISD(T)					1.4410 20			1.3231 1				1.1985 1	1.4491 16	1.4286 18		1.4096 12	1.3924 12
Coupled Cluster	CCD		1.4622 16	1.4621 16	1.4199 13	1.4002 30	1.4118 16	1.4169 19	1.4210 14	1.4295 13	1.3934 16		1.1860 1	1.3898 23	1.3908 19		1.4248 18	1.4140 18		1.4729 1	1.4539 1
	CCSD					1.4089 30			1.3139 1					1.5181 4	1.5232 4
	CCSD(T)		1.4208 1			1.4453 25	1.3931 4	1.3494 1	1.3205 1	1.3205 1		1.3170 1	1.1973 1	1.4009 11	1.3873 18	1.3319 3	1.3995 13	1.4366 15	1.3281 3	1.4234 2	1.4089 2
	CCSD(T)=FULL					1.4869 13							1.1968 1	1.4901 6	1.5402 5	1.3521 4	1.5940 4	1.3181 1	1.3243 3	1.4227 2	1.4070 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	1.4252 30	1.3808 30	1.4240 30	1.3802 30	1.4235 30	1.4235 30
density functional	B1B95	1.4559 13	1.3885 14
density functional	B3LYP	1.4811 30	1.4291 30	1.4800 30	1.4286 30	1.4781 30	1.4779 30
Moller Plesset perturbation	MP2FC	1.4915 30	1.4229 30	1.5024 27	1.4234 30	1.4924 30	1.5065 27

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.