III.G.1.a.

Comparison of levels of theory for O-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	2.1855 4
	PM3	1.7717 7
	PM6	1.9439 7
composite	G2	1.8332 6
	G3	1.8424 5
	G3B3	1.8531 5
	CBS-Q	1.8542 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)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ
hartree fock	HF	1.6696 7	1.7321 8	1.7321 8	1.7923 8	1.7734 8	1.7732 8	1.7686 8	1.7563 8	1.7683 8	1.7585 8	1.5884 3	1.7658 7	1.7970 8	1.8057 6	1.7539 8	1.8177 6	1.7588 8	1.7768 7
hartree fock	ROHF	1.6930 3	1.7547 5	1.7547 5	1.8346 4	1.7890 5	1.7890 5	1.7806 5	1.7728 5	1.7964 4	1.8039 3			1.8246 4	1.7872 4	1.7795 4	1.7998 4	1.7840 4	1.7788 4
density functional	LSDA	1.6422 8	1.7465 7	1.7465 7	1.7958 7	1.7752 8	1.7752 8	1.7785 8	1.7619 8	1.7620 8	1.7637 8			1.7898 8	1.7575 8	1.7912 3	1.7686 8	1.8386 5	1.7901 3
	SVWN		1.7531 6			1.7222 5		1.7861 6
	BLYP	1.6912 7	1.7696 8	1.7697 8	1.8174 8	1.8009 8	1.8009 8	1.8017 8	1.7800 8	1.7927 8	1.7904 8			1.8663 6	1.8392 6		1.6648 2
	B1B95	1.6971 8	1.7619 8	1.7109 7	1.8242 6	1.7745 4	1.7451 5	1.6959 2	1.7341 7	1.7343 7	1.7848 8			1.8101 7	1.8321 5	1.8174 3	1.7783 4	1.6118 1	1.6076 1
	B3LYP	1.6920 8	1.7386 8	1.7386 8	1.7895 8	1.7742 8	1.7741 8	1.7821 8	1.7629 8	1.8246 6	1.7636 8	1.6367 2	1.7933 7	1.7985 8	1.8185 6	1.7871 7	1.8317 6	1.7712 8	1.7879 7
	B3LYPultrafine					1.8093 7
	B3PW91	1.7499 6	1.7499 8	1.7499 8	1.8037 8	1.7869 8	1.7869 8	1.7916 8	1.7743 8	1.8381 6	1.7746 8			1.8656 6	1.8298 6		1.6545 2
	mPW1PW91	1.7274 7	1.7433 8	1.8083 6	1.8102 8	1.7806 8	1.7804 8	1.7845 8	1.7673 8	1.7799 8	1.7795 8			1.8575 6	1.8215 6		1.6958 3	1.7690 1
	M06-2X					1.7866 6
	PBEPBE	1.7294 6	1.7716 8	1.8221 6	1.8744 6	1.8035 8	1.8034 8	1.8125 8	1.7928 8	1.7931 8	1.7921 8	1.6473 2		1.8163 8	1.7891 8	1.8934 4	1.9559 2	1.8344 3	1.8928 4
	PBEPBEultrafine					1.6527 2
	HSEh1PBE					1.7949 6
Moller Plesset perturbation	MP2FC	1.7737 5	1.7720 8	1.7720 8	1.8323 8	1.8081 8	1.8081 8	1.8132 8	1.7864 8	1.7996 8	1.7926 8	1.6135 1	1.8379 7	1.8346 8	1.8502 6	1.8522 6	1.8229 8	1.8266 7	1.7532 3
	MP2FU	1.7737 5	1.7715 8	1.8451 6	1.9062 6	1.8033 8	1.8033 8	1.7886 8	1.7804 8	1.8472 6	1.8455 6			1.8899 6	1.8356 6	1.8333 6	1.7555 5	1.8630 5	1.7530 2
	ROMP2	1.7789 3	1.8386 4	1.8386 4	1.8936 4	1.8625 4	1.8625 4	1.8608 4	1.8434 4	1.8434 4	1.8404 4			1.8797 4	1.8370 4	1.8449 3	1.8606 4	1.8576 3	1.8488 3
	MP3					1.8209 7
	MP4	1.6257 1	1.8739 5			1.8256 7			1.5855 2	1.9435 4					1.7710 5
	B2PLYP					1.8064 6		1.8118 6
Configuration interaction	CID	1.5385 1	1.8109 6	1.8109 6	1.8801 6	1.7896 8			1.7649 8
Configuration interaction	CISD	1.5447 1	1.8153 6	1.8153 6	1.8856 6	1.7925 8			1.8304 6
Quadratic configuration interaction	QCISD	1.5564 1	1.7743 7	1.8621 5	1.9396 5	1.8222 7	1.9072 5	1.8264 7	1.7965 7	1.8117 7	1.8840 5			1.8488 7	1.8124 7		1.8090 1	1.7880 1
Quadratic configuration interaction	QCISD(T)					1.8230 7			1.5993 3					1.9249 5	1.8835 5		2.0177 3	1.9982 3
Coupled Cluster	CCD	1.5424 1	1.8144 6	1.8144 6	1.8839 6	1.7931 8	1.8555 6	1.8558 6	1.7684 8	1.8312 6	1.8358 6			1.8172 8	1.8300 6		1.8944 5	1.8736 5
	CCSD					1.7943 7			1.5819 2
	CCSD(T)					1.6925 6	1.6086 2		1.5991 3			1.7101 1		1.8346 8	1.7971 8	1.8812 5	1.8694 6	1.8190 7	1.9299 2
	CCSD(T)=FULL					1.8034 4								1.8142 1	1.7640 2	1.8823 4	1.7546 1	1.7645 1	1.8968 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	1.9031 8	1.8568 8	1.7631 8	1.7437 8	1.8168 8	1.8095 8
density functional	B1B95	1.7331 2	1.7156 2
density functional	B3LYP	1.9047 8	1.8712 8	1.7935 8	1.7779 8	1.8281 8	1.8267 8
Moller Plesset perturbation	MP2FC	1.9420 8	1.8963 8	1.8099 8	1.7862 8	1.8611 8	1.8550 8

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.