III.G.1.a.

Comparison of levels of theory for Al-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	1.5589 2
	PM3	1.6675 9
	PM6	1.6265 9
composite	G2	1.6301 9
	G3	1.6301 9
	G3B3	1.6502 9
	CBS-Q	1.6458 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	cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ
hartree fock	HF	1.6156 9	1.6427 9	1.6256 9	1.6817 9	1.6301 9	1.6301 9	1.6395 9	1.6417 9	1.6417 9	1.6227 9	1.6205 7	1.6380 9	1.6695 9	1.6321 9	1.6396 3	1.6426 9	1.6258 9	1.6311 3	1.6152 7	1.6904 1	1.6460 1
density functional	LSDA	1.6380 9	1.6534 9	1.6337 9	1.6985 9	1.6429 9	1.6429 9	1.6580 9	1.6565 9	1.6565 9	1.6328 9			1.6809 9	1.6503 9	1.6584 2	1.6655 9	1.6619 2	1.6499 2
	SVWN		1.6627 9			1.6429 9		1.6580 9
	BLYP	1.6593 9	1.6828 9	1.6535 9	1.7206 9	1.6654 9	1.6654 9	1.6843 9	1.6811 9	1.6811 9	1.6563 9			1.7014 9	1.6769 9		1.6846 7
	B1B95	1.6393 9	1.6545 9	1.6380 9	1.7009 9	1.6458 9	1.6473 9	1.6615 9	1.6601 9	1.6601 9	1.6394 9			1.6846 9	1.6533 9	1.6648 2	1.6703 8	1.6657 2	1.6535 2
	B3LYP	1.6429 9	1.6661 9	1.6402 9	1.7039 9	1.6502 9	1.6501 9	1.6664 9	1.6648 9	1.6878 2	1.6418 9	1.6463 7	1.6664 9	1.6872 9	1.6593 9	1.6717 3	1.6722 9	1.6552 9	1.6651 3	1.6396 7	1.7060 1
	B3LYPultrafine					1.6501 9		1.6550 3
	B3PW91	1.6931 2	1.6675 9	1.6418 9	1.7042 9	1.6498 9	1.6498 9	1.6639 9	1.6634 9	1.6857 2	1.6415 9			1.6880 9	1.6570 9		1.6643 7
	mPW1PW91	1.6893 2	1.6635 9	1.6399 5	1.7004 9	1.6463 9	1.6463 9	1.6603 9	1.6597 9	1.6598 9	1.6382 9			1.6847 9	1.6530 9		1.6606 7
	M06-2X					1.6417 9
	PBEPBE	1.7057 2	1.6824 9	1.6716 2	1.7555 2	1.6632 9	1.6632 9	1.6804 9	1.6775 9	1.6775 9	1.6544 9	1.6595 7		1.7007 9	1.6724 9	1.6843 2		1.6635 7	1.6748 2	1.6814 1
	PBEPBEultrafine					1.6570 7
	HSEh1PBE					1.6468 9
Moller Plesset perturbation	MP2FC	1.6689 2	1.6604 9	1.6394 9	1.7064 9	1.6542 9	1.6542 9	1.6720 9	1.6601 9	1.6602 9	1.6455 9		1.6667 9	1.6917 9	1.6590 9	1.6687 3	1.6769 9	1.6754 3	1.6642 3	1.6416 7	1.7079 1	1.6713 1
	MP2FU	1.6702 2	1.6613 9	1.6413 5	1.7388 2	1.6545 9	1.6545 9	1.6710 9	1.6599 9	1.6794 2	1.6594 2			1.6922 9	1.6807 2	1.6540 3	1.6716 7		1.6300 2	1.6371 7	1.7087 1	1.6684 1
	MP3					1.6474 9
	MP4		1.6944 2			1.6564 9			1.6837 1	1.6830 2					1.6653 6
	B2PLYP					1.6494 9		1.6663 9
Configuration interaction	CID		1.6823 2	1.6504 2	1.7328 2	1.6443 9			1.6722 3
Configuration interaction	CISD		1.6859 2	1.6532 2	1.7361 2	1.6453 9			1.6738 2
Quadratic configuration interaction	QCISD		1.6616 9	1.6575 2	1.7428 2	1.6528 9	1.6736 2	1.6928 3	1.6579 9	1.6578 9	1.6609 2			1.7145 3	1.6766 3					1.6624 1
Quadratic configuration interaction	QCISD(T)					1.6732 3			1.6812 1					1.7184 2	1.6806 2		1.6941 2	1.6703 2
Coupled Cluster	CCD		1.6841 2	1.6517 2	1.7355 2	1.6493 9	1.6687 2	1.6851 2	1.6751 3	1.6747 2	1.6566 2			1.7091 3	1.6736 2		1.6852 2	1.6612 2			1.7033 1	1.6624 1
	CCSD					1.6511 9			1.6783 1
	CCSD(T)		1.6810 1			1.6475 7	1.6702 1	1.6960 1	1.6805 1	1.6805 1		1.6766 1		1.7174 2	1.6787 3		1.6929 2	1.6692 2		1.6646 1	1.7085 1	1.6677 1
	CCSD(T)=FULL					1.6731 3								1.7110 1	1.6750 1						1.7089 1	1.6648 1

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	1.7047 9	1.6445 9	1.6950 9	1.6417 9	1.6903 9	1.6890 9
density functional	B1B95	1.7076 7	1.6560 7
density functional	B3LYP	1.7225 9	1.6652 9	1.7200 9	1.6663 9	1.7090 9	1.7085 9
Moller Plesset perturbation	MP2FC	1.7373 9	1.6759 9	1.7294 9	1.6743 9	1.7203 9	1.7185 9

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.