III.G.1.a.

Comparison of levels of theory for K-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	PM6	1.8948 1
composite	G2	2.1850 1

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
hartree fock	HF		2.2185 1	2.1380 1	2.2502 1	2.1854 1	2.1850 1	2.2578 1	2.1769 1	2.1769 1	2.1600 1	2.2070 1	2.2970 1
density functional	LSDA	2.2461 1	2.2148 1	2.0969 1	2.2313 1	2.1306 1	2.1306 1	2.2045 1	2.0774 1	2.0774 1	2.0854 1
	SVWN		2.2148 1			2.1306 1		2.2047 1
	BLYP		2.3098 1	2.1580 1	2.3076 1	2.1986 1	2.1986 1	2.2750 1	2.1458 1	2.1458 1	2.1471 1
	B1B95					2.1660 1
	B3LYP		2.2626 1	2.1343 1	2.2686 1	2.1741 1	2.1741 1	2.2542 1	2.1362 1	2.1362 1	2.1325 1		2.3054 1
	B3LYPultrafine					2.1737 1
	B3PW91		2.2532 1	2.1334 1	2.2615 1	2.1690 1	2.1690 1	2.2471 1	2.1304 1	2.1304 1	2.1275 1
	mPW1PW91		2.2410 1	2.1264 1		2.1645 1	2.1645 1	2.2421 1	2.1287 1	2.1287 1	2.1240 1
	M06-2X					2.1619 1
	PBEPBE		2.2925 1	2.1472 1	2.2936 1	2.1858 1	2.1858 1	2.2606 1	2.1305 1	2.1305 1	2.1350 1
	PBEPBEultrafine					2.1850 1
	HSEh1PBE					2.1635 1
Moller Plesset perturbation	MP2FC		2.2780 1	2.1654 1	2.2761 1	2.1781 1	2.1781 1	2.2725 1	2.1612 1	2.1612 1	2.1274 1		2.3502 1
	MP2FU		2.2563 1	2.1456 1	2.2760 1	2.1776 1	2.1776 1	2.2718 1	2.1602 1	2.1602 1	2.1257 1
	MP3					2.1749 1
	MP4		2.3164 1			2.1799 1
	B2PLYP					2.1726 1		2.2587 1
Configuration interaction	CID		2.2593 1	2.1590 1	2.2674 1	2.1767 1			2.1649 1
Configuration interaction	CISD		2.2692 1	2.1631 1	2.2713 1	2.1770 1			2.1648 1
Quadratic configuration interaction	QCISD		2.2909 1	2.1696 1	2.2790 1	2.1793 1	2.1793 1	2.2673 1	2.1676 1
Quadratic configuration interaction	QCISD(T)					2.1772 1
Coupled Cluster	CCD		2.2623 1	2.1604 1	2.2693 1	2.1765 1	2.1765 1	2.2624 1	2.1654 1
	CCSD					2.1774 1
	CCSD(T)					2.1774 1
	CCSD(T)=FULL					2.1769 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	2.2132 1		2.2178 1		2.2741 1	2.2850 1
density functional	B1B95	2.2109 1
density functional	B3LYP	2.2141 1		2.2214 1		2.2718 1	2.2936 1
Moller Plesset perturbation	MP2FC	2.2366 1		2.2420 1		2.2940 1	2.3119 1

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.