III.G.1.a.

Comparison of levels of theory for C-Li

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	1.8730 1
	PM3	1.9270 1
	PM6	2.0038 1
composite	G2	2.0006 1
	G3	2.0006 1
	G3B3	1.9792 1
	CBS-Q	1.9997 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)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ
hartree fock	HF	2.0084 1	2.0011 1	2.0011 1	1.9954 1	2.0006 1	1.9998 1	2.0044 1	1.9869 1	1.9852 1	1.9853 1	1.9973 1	2.0065 1	1.9833 1	1.9837 1	1.9996 1	1.9846 1	1.9839 1
density functional	LSDA	1.9987 1	1.9693 1	1.9693 1	1.9543 1	1.9537 1	1.9516 1	1.9580 1	1.9452 1	1.9421 1	1.9350 1		1.9482 1	1.9370 1		1.9498 1
	SVWN		1.9689 1			1.9546 1		1.9584 1
	BLYP	2.0304 1	2.0022 1	2.0022 1	1.9877 1	1.9929 1	1.9908 1	1.9991 1	1.9855 1	1.9829 1	1.9735 1		1.9894 1	1.9785 1
	B1B95	2.0062 1	1.9801 1	1.9801 1	1.9712 1	1.9744 1	1.9730 1		1.9655 1	1.9622 1	1.9574 1		1.9764 1	1.9579 1		1.9756 1
	B3LYP	2.0107 1	1.9866 1	1.9866 1	1.9744 1	1.9796 1	1.9779 1	1.9853 1	1.9706 1	1.9670 1	1.9603 1	1.9828 1	1.9785 1	1.9639 1	1.9642 1	1.9815 1	1.9651 1	1.9649 1
	B3LYPultrafine					1.9796 1
	B3PW91	2.0099 1	1.9852 1	1.9852 1	1.9749 1	1.9784 1	1.9769 1	1.9832 1	1.9694 1	1.9658 1	1.9612 1		1.9811 1	1.9610 1
	mPW1PW91	2.0061 1	1.9832 1	1.9832 1	1.9733 1	1.9767 1	1.9754 1	1.9816 1	1.9669 1	1.9633 1	1.9598 1		1.9799 1	1.9589 1
	M06-2X					1.9725 1
	PBEPBE	2.0243 1	1.9952 1	1.9952 1	1.9828 1	1.9861 1	1.9842 1	1.9913 1	1.9771 1	1.9734 1	1.9674 1		1.9852 1	1.9673 1
	HSEh1PBE					1.9760 1
Moller Plesset perturbation	MP2FC	2.0400 1	2.0299 1	2.0299 1	2.0253 1	2.0111 1	2.0087 1	2.0128 1	1.9908 1	1.9872 1	1.9808 1	1.9976 1	2.0115 1	1.9852 1		2.0145 1	1.9893 1
	MP2FU	2.0398 1	2.0296 1	2.0296 1	2.0241 1	2.0054 1	2.0027 1	2.0043 1	1.9829 1	1.9790 1	1.9648 1		2.0021 1	1.9700 1		1.9652 1
	MP3					2.0059 1
	MP4		2.0366 1			2.0136 1				1.9871 1
	B2PLYP					1.9896 1		1.9937 1
Configuration interaction	CID		2.0267 1	2.0267 1	2.0229 1	2.0041 1			1.9819 1
Configuration interaction	CISD		2.0297 1	2.0297 1	2.0259 1	2.0060 1			1.9831 1
Quadratic configuration interaction	QCISD		2.0401 1	2.0401 1	2.0370 1	2.0130 1	2.0113 1	2.0131 1	1.9885 1				2.0141 1
Coupled Cluster	CCD		2.0324 1	2.0324 1	2.0294 1	2.0088 1	2.0074 1	2.0102 1	1.9853 1				2.0113 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	2.0618 1	2.0466 1	1.9719 1	1.9816 1	2.0134 1	2.0037 1
density functional	B3LYP	2.0415 1	2.0318 1	1.9680 1	1.9755 1	1.9845 1	1.9800 1
Moller Plesset perturbation	MP2FC	2.0864 1	2.0474 1	1.9984 1	1.9771 1	2.0414 1	2.0236 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.