III.G.1.a.

Comparison of levels of theory for K-Cl

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	2.7496 1
composite	G2	2.7710 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		2.8291 1	2.7873 1	2.8453 1	2.7710 1	2.7710 1	2.7872 1	2.7536 1	2.7536 1	2.7432 1	2.7459 1	2.8313 1
density functional	LSDA	2.6309 1	2.7312 1	2.6808 1	2.7580 1	2.6667 1	2.6667 1	2.6830 1	2.6135 1	2.6135 1	2.6220 1
	SVWN		2.7312 1			2.6667 1		2.6830 1
	BLYP		2.8133 1	2.7589 1	2.8361 1	2.7481 1	2.7481 1	2.7686 1	2.7051 1	2.7051 1	2.7071 1
	B1B95					2.7173 1
	B3LYP		2.7954 1	2.7462 1	2.8168 1	2.7318 1	2.7318 1	2.7510 1	2.6962 1	2.6962 1	2.6942 1		2.8066 1
	B3LYPultrafine					2.7304 1
	B3PW91		2.7901 1	2.7444 1	2.8104 1	2.7236 1	2.7236 1	2.7402 1	2.6837 1	2.6837 1	2.6846 1
	mPW1PW91		2.7833 1	2.7381 1		2.7188 1	2.7188 1	2.7350 1	2.6800 1	2.6800 1	2.6803 1
	M06-2X					2.7045 1
	PBEPBE		2.7925 1	2.7419 1	2.8163 1	2.7266 1	2.7266 1	2.7449 1	2.6784 1	2.6784 1	2.6846 1
	PBEPBEultrafine					2.7255 1
	HSEh1PBE					2.7161 1
Moller Plesset perturbation	MP2FC		2.8736 1	2.8761 1	2.8615 1	2.7410 1	2.7410 1	2.7618 1	2.6976 1	2.6976 1	2.6913 1		2.8922 1
	MP2FU		2.8441 1	2.7825 1	2.8613 1	2.7407 1	2.7407 1	2.7614 1	2.6952 1	2.6952 1	2.6889 1
	MP3					2.7412 1
	MP4		2.8822 1			2.7420 1
	B2PLYP					2.7311 1		2.7511 1
Configuration interaction	CID		2.8772 1	2.8833 1	2.8613 1	2.7441 1			2.7098 1
Configuration interaction	CISD		2.8789 1	2.8835 1	2.8624 1	2.7443 1			2.7101 1
Quadratic configuration interaction	QCISD		2.8822 1	2.8903 1	2.8645 1	2.7432 1	2.7432 1	2.7629 1	2.7057 1
Quadratic configuration interaction	QCISD(T)					2.7428 1
Coupled Cluster	CCD		2.8795 1	2.8892 1	2.8626 1	2.7426 1	2.7427 1	2.7624 1	2.7048 1
	CCSD					2.7432 1
	CCSD(T)					2.7427 1
	CCSD(T)=FULL					2.7426 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	2.8853 1		2.8906 1		2.8126 1	2.8125 1
density functional	B1B95	2.8821 1
density functional	B3LYP	2.8842 1		2.8858 1		2.7899 1	2.7896 1
Moller Plesset perturbation	MP2FC	2.8959 1		2.9029 1		2.8212 1	2.8212 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.