III.G.1.a.

Comparison of levels of theory for Br-Na

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	2.4203 1
	PM3	2.6523 1
	PM6	2.5829 3
composite	G2	2.6984 3
composite	CBS-Q	2.7044 3

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	2.5485 3	2.7899 3	2.6375 3	2.7341 3	2.6984 3	2.6984 3	2.7193 3	2.7560 3	2.7560 3	2.6952 3	2.5427 1	2.7846 3	2.8823 2	2.7551 3	2.5485 1	2.7664 3	2.7505 3	2.5481 1
density functional	LSDA	2.4720 3	2.5820 3	2.5376 3	2.6361 3	2.6071 3	2.6071 3	2.5423 2	2.6507 3	2.6507 3	2.5989 3			2.5510 2	2.6541 3		2.6637 3	2.7273 2
	SVWN		2.7071 3			2.5125 2		2.6323 3
	BLYP	2.5267 3	2.7511 3	2.5924 3	2.7001 3	2.6745 3	2.6745 3	2.7056 3	2.7382 3	2.7382 3	2.6674 3			2.8401 2	2.7408 3
	B1B95	2.5280 3	2.5552 2	2.4971 2	2.5780 2	2.6659 3	2.6663 3	2.5138 1	2.5232 1	2.5232 1	2.5631 2			2.5983 2	2.7207 3		2.6150 2	2.8054 2
	B3LYP	2.5210 3	2.8413 2	2.5857 3	2.6895 3	2.6617 3	2.6617 3	2.6893 3	2.7204 3	2.7204 3	2.6559 3		2.7449 3	2.7251 3	2.7223 3	2.5221 1	2.7298 3	2.7151 3	2.5224 1
	B3LYPultrafine					2.7492 2
	B3PW91	2.5265 3	2.7783 3	2.6137 3	2.7061 3	2.6740 3	2.6740 3	2.6979 3	2.7290 3	2.7290 3	2.6669 3			2.8551 2	2.7312 3
	mPW1PW91	2.5223 3	2.7618 3	2.6023 3	2.6972 3	2.6652 3	2.6652 3	2.6891 3	2.7178 3	2.7178 3	2.6591 3			2.8409 2	2.7202 3
	M06-2X					2.6477 3
	PBEPBE	2.5181 3	2.7534 3	2.5948 3	2.6927 3	2.6646 3	2.6646 3	2.6917 3	2.7186 3	2.7186 3	2.6578 3	2.5216 1		2.8309 2	2.7224 3
	PBEPBEultrafine					2.4918 1
	HSEh1PBE					2.6590 3
Moller Plesset perturbation	MP2FC	2.5386 3	2.7924 3	2.6330 3	2.7381 3	2.7005 3	2.7005 3	2.7235 3	2.7265 3	2.7265 3	2.6965 3		2.7828 3	2.7636 3	2.5471 1	2.5457 1	2.7761 3	2.5530 1	2.5480 1
	MP2FU	2.5352 3	2.7932 3	2.6271 3	2.7379 3	2.6887 3	2.6887 3	2.7109 3	2.7119 3	2.7119 3	2.6661 3			2.8655 2	2.5320 1	2.5068 1	2.5625 1
	MP3					2.6986 3
	MP4	2.3185 1	2.7935 3			2.6979 3				2.7220 3	2.5266 1				2.5482 1
	B2PLYP					2.6680 3		2.6938 3
Configuration interaction	CID		2.7926 3	2.7159 2	2.8337 2	2.6981 3			2.8206 2	2.5352 1	2.5227 1
Configuration interaction	CISD		2.7932 3	2.7158 2	2.8339 2	2.6982 3			2.8207 2	2.5357 1	2.5231 1
Quadratic configuration interaction	QCISD	2.3183 1	2.7939 3	2.7153 2	2.7400 3	2.6989 3	2.6989 3	2.7218 3	2.7241 3	2.7241 3	2.6958 3			2.7632 3	2.7356 3
Quadratic configuration interaction	QCISD(T)		2.5853 1	2.4672 1	2.5515 1	2.6980 3		2.5466 1	2.5356 1	2.5356 1	2.5268 1			2.8681 2	2.8295 2		2.8783 2	2.8350 2
Coupled Cluster	CCD	2.3184 1	2.7928 3	2.7153 2	2.7393 3	2.6985 3	2.6985 3	2.7216 3	2.7237 3	2.7237 3	2.6955 3			2.7628 3	2.7356 3		2.8762 2	2.8330 2
	CCSD					2.6986 3
	CCSD(T)			2.4671 1	2.5513 1	2.5207 1		2.5207 1	2.5355 1	2.5355 1	2.5266 1	2.5495 1		2.7628 3	2.7358 3		2.7782 3	2.7415 3
	CCSD(T)=FULL					2.7730 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	2.9369 3		2.8674 3		2.8725 3	2.8740 3
density functional	B1B95	2.6380 1
density functional	B3LYP	2.9165 3		2.8656 3		2.8664 3	2.8348 3
Moller Plesset perturbation	MP2FC	2.9462 3		2.8774 3		2.8524 3	2.8698 3

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.