III.G.1.a.

Comparison of levels of theory for C-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	1.3015 5
	PM3	1.9557 3
	PM6	1.2846 5
composite	G2	1.4820 5
	G3	1.4820 5
	G3B3	1.4577 5
	CBS-Q	1.4866 5

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)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ
hartree fock	HF	1.4560 5	1.4733 5	1.4733 5	1.4712 5	1.4820 5	1.4820 5	1.4839 5	1.4785 5	1.4785 5	1.4862 5	1.4762 5	1.4922 5	1.4777 5	1.4747 5	1.4936 5	1.4788 5	1.4756 5
hartree fock	ROHF	1.3318 1	1.4075 1	1.4075 1	1.4070 1	1.3919 1	1.3919 1	1.3985 1	1.3897 1	1.3897 1	1.3890 1		1.4004 1	1.3904 1	1.3888 1	1.4027 1	1.3926 1	1.3910 1
density functional	LSDA	1.4448 4	1.4708 4	1.4708 4	1.4727 4	1.4586 4	1.4586 4	1.4608 4	1.4515 4	1.4515 4	1.4576 4		1.4657 4	1.4509 4	1.4535 2	1.4652 4	1.4517 4	1.4543 2
	SVWN		1.4619 5			1.4336 1		1.4505 5
	BLYP	1.4515 5	1.4762 5	1.4762 5	1.4783 5	1.4796 5	1.4796 5	1.4816 5	1.4733 5	1.4733 5	1.4781 5		1.4854 5	1.4714 5
	B1B95	1.4368 5	1.4642 5	1.4642 5	1.4653 5	1.4497 5	1.4497 5	1.4445 4	1.4463 5	1.4463 5	1.4493 5		1.4567 5	1.4454 5	1.4435 5	1.4568 5	1.4536 5	1.4519 5
	B3LYP	1.4423 5	1.4730 5	1.4730 5	1.4747 5	1.4577 5	1.4577 5	1.4604 5	1.4531 5	1.4531 5	1.4568 5	1.4518 5	1.4645 5	1.4516 5	1.4498 5	1.4647 5	1.4524 5	1.4508 5
	B3LYPultrafine					1.4577 5
	B3PW91	1.4387 5	1.4739 5	1.4739 5	1.4650 5	1.4581 5	1.4581 5	1.4602 5	1.4539 5	1.4539 5	1.4576 5		1.4647 5	1.4529 5
	mPW1PW91	1.4353 5	1.4617 5	1.4617 5	1.4627 5	1.4562 5	1.4562 5	1.4582 5	1.4523 5	1.4523 5	1.4558 5		1.4629 5	1.4432 5
	M06-2X					1.4568 5
	PBEPBE	1.4489 5	1.4756 5	1.4756 5	1.4766 5	1.4787 5	1.4787 5	1.4801 5	1.4776 5	1.4776 5	1.4821 5		1.4833 5	1.4765 5	1.4750 5	1.4736 2	1.4627 2	1.4761 5
	HSEh1PBE					1.4567 5
Moller Plesset perturbation	MP2FC	1.4230 4	1.4536 4	1.4536 4	1.4499 4	1.4417 4	1.4417 4	1.4458 4	1.4462 4	1.4462 4	1.4411 4	1.4315 5	1.4548 4	1.4437 4	1.4407 4	1.4568 4	1.4446 4
	MP2FU	1.4228 4	1.4535 4	1.4535 4	1.4498 4	1.4403 4	1.4403 4	1.4444 4	1.4454 4	1.4454 4	1.4378 4		1.4541 4	1.4391 4	1.4374 4	1.4703 2	1.4566 3
	ROMP2	1.4120 1	1.4979 1	1.4979 1	1.4900 1	1.4521 1	1.4521 1	1.4512 1	1.4542 1	1.4542 1	1.4547 1		1.4738 1	1.4478 1	1.4407 1	1.4734 1	1.4490 1	1.4429 1
	MP3					1.4462 4
	MP4		1.4864 3			1.4449 5				1.4507 5				1.4489 2
	B2PLYP					1.4585 5		1.4619 5
Configuration interaction	CID		1.4515 3	1.4515 3	1.4491 3	1.4330 3			1.4393 3
Configuration interaction	CISD		1.4568 3	1.4568 3	1.4642 3	1.4494 4			1.4544 4
Quadratic configuration interaction	QCISD		1.4937 5	1.4937 5	1.4949 5	1.4534 4	1.4627 5	1.4661 5	1.4744 5	1.4744 5	1.4643 5		1.4817 5	1.4506 4
Quadratic configuration interaction	QCISD(T)					1.4579 3							1.4925 4	1.4170 2		1.4803 3	1.4571 3
Coupled Cluster	CCD		1.4354 4	1.4354 4	1.4496 5	1.4425 5	1.4425 5	1.4472 5	1.4383 5	1.4383 5	1.4302 4		1.4590 5	1.4433 5		1.4614 5	1.4275 4
	CCSD					1.4614 4
	CCSD(T)					1.4810 3							1.4779 4	1.4692 3	1.4487 4	1.4795 4	1.4552 4	1.4524 2
	CCSD(T)=FULL					1.4581 3									1.4445 2			1.4459 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	1.5087 5	1.4660 5	1.5962 5	1.4532 5	1.4937 5	1.4949 5
density functional	B3LYP	1.5121 5	1.4885 5	1.5048 5	1.4765 5	1.4932 5	1.4944 5
Moller Plesset perturbation	MP2FC	1.4813 4	1.4617 4	1.4703 4	1.4477 4	1.4631 4	1.4624 4

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.